(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid

C19H16O7 — CID 70541463

IUPAC(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)c2ccccc2)c(O)c1COC(=O)/C=C\C(=O)O
InChIInChI=1S/C19H16O7/c1-25-15-8-7-13(18(23)12-5-3-2-4-6-12)19(24)14(15)11-26-17(22)10-9-16(20)21/h2-10,24H,11H2,1H3,(H,20,21)/b10-9-
InChIKeyVMRVGBBQPJJSBQ-KTKRTIGZSA-N
MW356.33 g/mol
LogP2.32
Rot. Bonds7

About (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid

(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 70541463) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
PubChem CID70541463
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)c2ccccc2)c(O)c1COC(=O)/C=C\C(=O)O
InChIInChI=1S/C19H16O7/c1-25-15-8-7-13(18(23)12-5-3-2-4-6-12)19(24)14(15)11-26-17(22)10-9-16(20)21/h2-10,24H,11H2,1H3,(H,20,21)/b10-9-
InChIKeyVMRVGBBQPJJSBQ-KTKRTIGZSA-N
XLogP2.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
(2-hydroxy-4-methoxy-3-propylphenyl)-phenylmethanone
CID 86122742
bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate
CID 70541465
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde
CID 139891703
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
CID 70542201
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl prop-2-enoate
CID 141065793
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid (CID 70541463) is (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid is COc1ccc(C(=O)c2ccccc2)c(O)c1COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is VMRVGBBQPJJSBQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H16O7/c1-25-15-8-7-13(18(23)12-5-3-2-4-6-12)19(24)14(15)11-26-17(22)10-9-16(20)21/h2-10,24H,11H2,1H3,(H,20,21)/b10-9-.
What are the key properties of (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid?
(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 356.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70541463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).