2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate

C100H96Cl10F11N13O15P+ — CID 160862324

About 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate

2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate (PubChem CID 160862324) has the molecular formula C100H96Cl10F11N13O15P+ and a molecular weight of 2315.43 g/mol. Its IUPAC name is 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate.

Molecular Properties

• Compound Name: 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate
• PubChem CID: 160862324
• Molecular Formula: C100H96Cl10F11N13O15P+
• Molecular Weight: 2315.43 g/mol
• Exact Mass: 2309.37
• IUPAC Name: 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)c(-c2c(F)cccc2OC)c(F)c1N.COc1cccc(F)c1-c1c(Cl)cc(C(=O)O)c(N)c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]c(CCl)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(Cl)nc(CCl)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CCl)nc2c1F.C[P+](C)=O.N#CCCl.[2H]CF
• InChI: InChI=1S/C25H26Cl2F2N4O3.C16H9Cl3F2N2O.C16H10Cl2F2N2O2.C15H12ClF2NO3.C14H10ClF2NO3.C9H18N2O2.C2H2ClN.C2H6OP.CH3F/c1-25(2,3)36-24(34)33-10-8-32(9-11-33)23-14-12-15(27)19(20-16(28)6-5-7-17(20)35-4)21(29)22(14)30-18(13-26)31-23;1-24-10-4-2-3-9(20)13(10)12-8(18)5-7-15(14(12)21)22-11(6-17)23-16(7)19;1-24-10-4-2-3-9(19)13(10)12-8(18)5-7-15(14(12)20)21-11(6-17)22-16(7)23;1-21-10-5-3-4-9(17)12(10)11-8(16)6-7(15(20)22-2)14(19)13(11)18;1-21-9-4-2-3-8(16)11(9)10-7(15)5-6(14(19)20)13(18)12(10)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;3-1-2-4;1-4(2)3;1-2/h5-7,12H,8-11,13H2,1-4H3;2-5H,6H2,1H3;2-5H,6H2,1H3,(H,21,22,23);3-6H,19H2,1-2H3;2-5H,18H2,1H3,(H,19,20);10H,4-7H2,1-3H3;1H2;1-2H3;1H3/q;;;;;;;+1;/i;;;;;;;;1D
• InChIKey: DHOPFDGMHXAHJO-HDXUJGPXSA-N
• XLogP: 26.40
• TPSA: 374.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2315.43
LogP ≤ 5	26.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?

The IUPAC name of 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate (CID 160862324) is 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate.

What is the SMILES notation for 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?

The canonical SMILES for 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate is CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)c(-c2c(F)cccc2OC)c(F)c1N.COc1cccc(F)c1-c1c(Cl)cc(C(=O)O)c(N)c1F.COc1cccc(F)c1-c1c(Cl)cc2c(=O)[nH]c(CCl)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(Cl)nc(CCl)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CCl)nc2c1F.C[P+](C)=O.N#CCCl.[2H]CF.

What is the InChIKey of 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?

The InChIKey is DHOPFDGMHXAHJO-HDXUJGPXSA-N. The full InChI is InChI=1S/C25H26Cl2F2N4O3.C16H9Cl3F2N2O.C16H10Cl2F2N2O2.C15H12ClF2NO3.C14H10ClF2NO3.C9H18N2O2.C2H2ClN.C2H6OP.CH3F/c1-25(2,3)36-24(34)33-10-8-32(9-11-33)23-14-12-15(27)19(20-16(28)6-5-7-17(20)35-4)21(29)22(14)30-18(13-26)31-23;1-24-10-4-2-3-9(20)13(10)12-8(18)5-7-15(14(12)21)22-11(6-17)23-16(7)19;1-24-10-4-2-3-9(19)13(10)12-8(18)5-7-15(14(12)20)21-11(6-17)22-16(7)23;1-21-10-5-3-4-9(17)12(10)11-8(16)6-7(15(20)22-2)14(19)13(11)18;1-21-9-4-2-3-8(16)11(9)10-7(15)5-6(14(19)20)13(18)12(10)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;3-1-2-4;1-4(2)3;1-2/h5-7,12H,8-11,13H2,1-4H3;2-5H,6H2,1H3;2-5H,6H2,1H3,(H,21,22,23);3-6H,19H2,1-2H3;2-5H,18H2,1H3,(H,19,20);10H,4-7H2,1-3H3;1H2;1-2H3;1H3/q;;;;;;;+1;/i;;;;;;;;1D.

What are the key properties of 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?

2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate has a molecular weight of 2315.43 g/mol, XLogP of 26.40, 16 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoic acid;tert-butyl 4-[6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetonitrile;6-chloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;deuterio(fluoro)methane;4,6-dichloro-2-(chloromethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;dimethyl(oxo)phosphanium;methyl 2-amino-5-chloro-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate is sourced from PubChem (CID 160862324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).