(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid

C25H21NO8 — CID 99998719

IUPAC(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)c2c(O)ccc3c2O/C(=C/c2cccnc2)C3=O)cc(OC)c1O
InChIInChI=1S/C25H21NO8/c1-32-18-9-14(10-19(33-2)24(18)31)16(11-21(28)29)22-17(27)6-5-15-23(30)20(34-25(15)22)8-13-4-3-7-26-12-13/h3-10,12,16,27,31H,11H2,1-2H3,(H,28,29)/b20-8+/t16-/m0/s1
InChIKeyPVPXAZAYPXRDBK-MTRWVZMLSA-N
MW463.44 g/mol
LogP3.73
Rot. Bonds7

About (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid

(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid (PubChem CID 99998719) has the molecular formula C25H21NO8 and a molecular weight of 463.44 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid
PubChem CID99998719
Molecular FormulaC25H21NO8
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC Name(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid
SMILESCOc1cc([C@H](CC(=O)O)c2c(O)ccc3c2O/C(=C/c2cccnc2)C3=O)cc(OC)c1O
InChIInChI=1S/C25H21NO8/c1-32-18-9-14(10-19(33-2)24(18)31)16(11-21(28)29)22-17(27)6-5-15-23(30)20(34-25(15)22)8-13-4-3-7-26-12-13/h3-10,12,16,27,31H,11H2,1-2H3,(H,28,29)/b20-8+/t16-/m0/s1
InChIKeyPVPXAZAYPXRDBK-MTRWVZMLSA-N
XLogP3.73
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoic acid
CID 124850181
4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 141239136
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(3-hydroxyphenyl)propanoate
CID 162969399
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012
methyl 3-[6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propanoate
CID 163092386
4-(4-hydroxy-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-one
CID 44588185
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
7-chloro-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171130256
(2Z,9R)-9-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99999441
9-(2-propan-2-yloxyphenyl)-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162941474

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid?
The IUPAC name of (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid (CID 99998719) is (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid is COc1cc([C@H](CC(=O)O)c2c(O)ccc3c2O/C(=C/c2cccnc2)C3=O)cc(OC)c1O.
What is the InChIKey of (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid?
The InChIKey is PVPXAZAYPXRDBK-MTRWVZMLSA-N. The full InChI is InChI=1S/C25H21NO8/c1-32-18-9-14(10-19(33-2)24(18)31)16(11-21(28)29)22-17(27)6-5-15-23(30)20(34-25(15)22)8-13-4-3-7-26-12-13/h3-10,12,16,27,31H,11H2,1-2H3,(H,28,29)/b20-8+/t16-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid?
(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid has a molecular weight of 463.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid is sourced from PubChem (CID 99998719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).