(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C34H32N2O6 — CID 134133277

IUPAC(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1ccc(CNC(=O)/C=C/c2cc(O)c3c(c2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@H](c2ccc(O)c(O)c2)O3)cc1
InChIInChI=1S/C34H32N2O6/c1-20-3-7-22(8-4-20)18-35-30(40)14-11-24-15-26-31(34(41)36-19-23-9-5-21(2)6-10-23)32(42-33(26)29(39)16-24)25-12-13-27(37)28(38)17-25/h3-17,31-32,37-39H,18-19H2,1-2H3,(H,35,40)(H,36,41)/b14-11+/t31-,32+/m1/s1
InChIKeyQCLITYKXEVWRFX-RBUPXXSZSA-N
MW564.64 g/mol
LogP5.28
Rot. Bonds8

About (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 134133277) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID134133277
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1ccc(CNC(=O)/C=C/c2cc(O)c3c(c2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@H](c2ccc(O)c(O)c2)O3)cc1
InChIInChI=1S/C34H32N2O6/c1-20-3-7-22(8-4-20)18-35-30(40)14-11-24-15-26-31(34(41)36-19-23-9-5-21(2)6-10-23)32(42-33(26)29(39)16-24)25-12-13-27(37)28(38)17-25/h3-17,31-32,37-39H,18-19H2,1-2H3,(H,35,40)(H,36,41)/b14-11+/t31-,32+/m1/s1
InChIKeyQCLITYKXEVWRFX-RBUPXXSZSA-N
XLogP5.28
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10715157
(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 130454761
propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 162643581
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
CID 163004850
(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 11336869
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(3-amino-4-methylphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 39380497
3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 963854
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 86950496
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 134133277) is (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide is Cc1ccc(CNC(=O)/C=C/c2cc(O)c3c(c2)[C@@H](C(=O)NCc2ccc(C)cc2)[C@H](c2ccc(O)c(O)c2)O3)cc1.
What is the InChIKey of (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is QCLITYKXEVWRFX-RBUPXXSZSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-20-3-7-22(8-4-20)18-35-30(40)14-11-24-15-26-31(34(41)36-19-23-9-5-21(2)6-10-23)32(42-33(26)29(39)16-24)25-12-13-27(37)28(38)17-25/h3-17,31-32,37-39H,18-19H2,1-2H3,(H,35,40)(H,36,41)/b14-11+/t31-,32+/m1/s1.
What are the key properties of (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 5.28, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134133277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).