[5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate

C83H72ClF12N5O19 — CID 167577247

About [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate

[5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate (PubChem CID 167577247) has the molecular formula C83H72ClF12N5O19 and a molecular weight of 1706.93 g/mol. Its IUPAC name is [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate
• PubChem CID: 167577247
• Molecular Formula: C83H72ClF12N5O19
• Molecular Weight: 1706.93 g/mol
• Exact Mass: 1705.43
• IUPAC Name: [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate
• SMILES: C=CC(=O)Nc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2.C=CC(=O)Nc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1COC(C)=O)CCO2.COC(=O)c1c(N)cc(-c2ccc(OC(F)(F)F)cc2)c2c1CCO2.COC(=O)c1c(N)cc(Cl)c2c1CCO2.Nc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
• InChI: InChI=1S/C21H18F3NO5.C19H16F3NO4.C17H14F3NO4.C16H14F3NO3.C10H10ClNO3/c1-3-19(27)25-18-10-16(13-4-6-14(7-5-13)30-21(22,23)24)20-15(8-9-28-20)17(18)11-29-12(2)26;1-2-17(25)23-16-9-14(18-13(7-8-26-18)15(16)10-24)11-3-5-12(6-4-11)27-19(20,21)22;1-23-16(22)14-11-6-7-24-15(11)12(8-13(14)21)9-2-4-10(5-3-9)25-17(18,19)20;17-16(18,19)23-10-3-1-9(2-4-10)12-7-14(20)13(8-21)11-5-6-22-15(11)12;1-14-10(13)8-5-2-3-15-9(5)6(11)4-7(8)12/h3-7,10H,1,8-9,11H2,2H3,(H,25,27);2-6,9,24H,1,7-8,10H2,(H,23,25);2-5,8H,6-7,21H2,1H3;1-4,7,21H,5-6,8,20H2;4H,2-3,12H2,1H3
• InChIKey: GSAAHBPOROHIGP-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 338.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1706.93
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate?

The IUPAC name of [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate (CID 167577247) is [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate.

What is the SMILES notation for [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate?

The canonical SMILES for [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate is C=CC(=O)Nc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2.C=CC(=O)Nc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1COC(C)=O)CCO2.COC(=O)c1c(N)cc(-c2ccc(OC(F)(F)F)cc2)c2c1CCO2.COC(=O)c1c(N)cc(Cl)c2c1CCO2.Nc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2.

What is the InChIKey of [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate?

The InChIKey is GSAAHBPOROHIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5.C19H16F3NO4.C17H14F3NO4.C16H14F3NO3.C10H10ClNO3/c1-3-19(27)25-18-10-16(13-4-6-14(7-5-13)30-21(22,23)24)20-15(8-9-28-20)17(18)11-29-12(2)26;1-2-17(25)23-16-9-14(18-13(7-8-26-18)15(16)10-24)11-3-5-12(6-4-11)27-19(20,21)22;1-23-16(22)14-11-6-7-24-15(11)12(8-13(14)21)9-2-4-10(5-3-9)25-17(18,19)20;17-16(18,19)23-10-3-1-9(2-4-10)12-7-14(20)13(8-21)11-5-6-22-15(11)12;1-14-10(13)8-5-2-3-15-9(5)6(11)4-7(8)12/h3-7,10H,1,8-9,11H2,2H3,(H,25,27);2-6,9,24H,1,7-8,10H2,(H,23,25);2-5,8H,6-7,21H2,1H3;1-4,7,21H,5-6,8,20H2;4H,2-3,12H2,1H3.

What are the key properties of [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate?

[5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate has a molecular weight of 1706.93 g/mol, XLogP of 16.64, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol;N-[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;methyl 5-amino-7-chloro-2,3-dihydro-1-benzofuran-4-carboxylate;methyl 5-amino-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carboxylate;[5-(prop-2-enoylamino)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methyl acetate is sourced from PubChem (CID 167577247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).