(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

C36H34N2O9 — CID 163004850

IUPAC(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
SMILESCOc1cc([C@H]2Oc3c(OC)cc(C=CC(=O)NCCc4ccc(O)cc4)cc3[C@@H]2C(=O)NCC(=O)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/t33-,34+/m0/s1
InChIKeyXVJJOSGFWYDEBL-SZAHLOSFSA-N
MW638.67 g/mol
LogP4.41
Rot. Bonds12

About (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

(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 (PubChem CID 163004850) has the molecular formula C36H34N2O9 and a molecular weight of 638.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163004850
Molecular FormulaC36H34N2O9
Molecular Weight638.67 g/mol
Exact Mass638.23
IUPAC Name(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
SMILESCOc1cc([C@H]2Oc3c(OC)cc(C=CC(=O)NCCc4ccc(O)cc4)cc3[C@@H]2C(=O)NCC(=O)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/t33-,34+/m0/s1
InChIKeyXVJJOSGFWYDEBL-SZAHLOSFSA-N
XLogP4.41
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.67
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2Oc3c(OC)cc(C=CC(=O)NCCc4ccc(O)cc4)cc3[C@@H]2C(=O)NCC(=O)c2ccc(O)cc2)ccc1O.
What is the InChIKey of (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?
The InChIKey is XVJJOSGFWYDEBL-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/t33-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 638.67 g/mol, XLogP of 4.41, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163004850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).