(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid

C19H17NO6 — CID 2308646

IUPAC(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2Nc1cccc(/C=C\C(=O)O)c1
InChIInChI=1S/C19H17NO6/c1-24-14-8-7-13-16(17(14)25-2)19(23)26-18(13)20-12-5-3-4-11(10-12)6-9-15(21)22/h3-10,18,20H,1-2H3,(H,21,22)/b9-6-/t18-/m1/s1
InChIKeyDEFQCTUPLWQOGR-OTIVFRFGSA-N
MW355.35 g/mol
LogP3.08
Rot. Bonds6

About (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid

(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 2308646) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid
PubChem CID2308646
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2Nc1cccc(/C=C\C(=O)O)c1
InChIInChI=1S/C19H17NO6/c1-24-14-8-7-13-16(17(14)25-2)19(23)26-18(13)20-12-5-3-4-11(10-12)6-9-15(21)22/h3-10,18,20H,1-2H3,(H,21,22)/b9-6-/t18-/m1/s1
InChIKeyDEFQCTUPLWQOGR-OTIVFRFGSA-N
XLogP3.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2-hydroxy-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657778
1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-(4-methoxyphenyl)urea
CID 6574304
N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-methoxybenzohydrazide
CID 4763408
7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one
CID 2028618
7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one
CID 3443986
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-methoxybenzohydrazide
CID 7657933

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid (CID 2308646) is (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid is COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1cccc(/C=C\C(=O)O)c1.
What is the InChIKey of (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is DEFQCTUPLWQOGR-OTIVFRFGSA-N. The full InChI is InChI=1S/C19H17NO6/c1-24-14-8-7-13-16(17(14)25-2)19(23)26-18(13)20-12-5-3-4-11(10-12)6-9-15(21)22/h3-10,18,20H,1-2H3,(H,21,22)/b9-6-/t18-/m1/s1.
What are the key properties of (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid?
(Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 355.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2308646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).