4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate

C43H32Cl2F2N2O8 — CID 162055040

IUPAC4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1.O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17ClFNO4.C21H15ClFNO4/c1-28-22(27)15-4-2-14(3-5-15)13-25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18;22-15-5-10-19(28-17-8-6-16(23)7-9-17)18(11-15)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h2-12H,13H2,1H3,(H,25,26);1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyYZBGSHIPCJXSKZ-UHFFFAOYSA-N
MW813.64 g/mol
LogP9.89
Rot. Bonds12

About 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate

4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate (PubChem CID 162055040) has the molecular formula C43H32Cl2F2N2O8 and a molecular weight of 813.64 g/mol. Its IUPAC name is 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Name4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
PubChem CID162055040
Molecular FormulaC43H32Cl2F2N2O8
Molecular Weight813.64 g/mol
Exact Mass812.15
IUPAC Name4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1.O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17ClFNO4.C21H15ClFNO4/c1-28-22(27)15-4-2-14(3-5-15)13-25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18;22-15-5-10-19(28-17-8-6-16(23)7-9-17)18(11-15)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h2-12H,13H2,1H3,(H,25,26);1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyYZBGSHIPCJXSKZ-UHFFFAOYSA-N
XLogP9.89
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.64
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 154628595
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid
CID 58905326
N-[[4-(1-aminoethenyl)phenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 143125922
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoate
CID 158285072
methyl 4-[[[2-(4-fluorophenoxy)-5-pyridin-2-ylbenzoyl]amino]methyl]benzoate
CID 154628608
5-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methoxybenzamide
CID 100529367
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 155946391
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 155948994
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide
CID 143009923

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
The IUPAC name of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate (CID 162055040) is 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate.
What is the SMILES notation for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
The canonical SMILES for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1.O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
The InChIKey is YZBGSHIPCJXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO4.C21H15ClFNO4/c1-28-22(27)15-4-2-14(3-5-15)13-25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18;22-15-5-10-19(28-17-8-6-16(23)7-9-17)18(11-15)20(25)24-12-13-1-3-14(4-2-13)21(26)27/h2-12H,13H2,1H3,(H,25,26);1-11H,12H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate has a molecular weight of 813.64 g/mol, XLogP of 9.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 162055040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).