bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate

C34H28O10 — CID 70541465

IUPACbis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate
SMILESCOc1ccc(C(=O)c2ccccc2)c(OC(=O)/C=C\C(=O)Oc2c(C(=O)c3ccccc3)ccc(OC)c2CO)c1CO
InChIInChI=1S/C34H28O10/c1-41-27-15-13-23(31(39)21-9-5-3-6-10-21)33(25(27)19-35)43-29(37)17-18-30(38)44-34-24(14-16-28(42-2)26(34)20-36)32(40)22-11-7-4-8-12-22/h3-18,35-36H,19-20H2,1-2H3/b18-17-
InChIKeyLPUKHQMWZVZJNM-ZCXUNETKSA-N
MW596.59 g/mol
LogP4.22
Rot. Bonds12

About bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate

bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate (PubChem CID 70541465) has the molecular formula C34H28O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate
PubChem CID70541465
Molecular FormulaC34H28O10
Molecular Weight596.59 g/mol
Exact Mass596.17
IUPAC Namebis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate
SMILESCOc1ccc(C(=O)c2ccccc2)c(OC(=O)/C=C\C(=O)Oc2c(C(=O)c3ccccc3)ccc(OC)c2CO)c1CO
InChIInChI=1S/C34H28O10/c1-41-27-15-13-23(31(39)21-9-5-3-6-10-21)33(25(27)19-35)43-29(37)17-18-30(38)44-34-24(14-16-28(42-2)26(34)20-36)32(40)22-11-7-4-8-12-22/h3-18,35-36H,19-20H2,1-2H3/b18-17-
InChIKeyLPUKHQMWZVZJNM-ZCXUNETKSA-N
XLogP4.22
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate
CID 70542199
(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
CID 70541463
(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
(2-hydroxy-4-methoxy-3-propylphenyl)-phenylmethanone
CID 86122742
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
CID 70542201
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
CID 169082393
(2-benzoyl-4,5-dimethoxyphenyl) propanoate
CID 69459736
3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde
CID 139891703
2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-methoxybenzoic acid
CID 44578581

Frequently Asked Questions

What is the IUPAC name of bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate?
The IUPAC name of bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate (CID 70541465) is bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate is COc1ccc(C(=O)c2ccccc2)c(OC(=O)/C=C\C(=O)Oc2c(C(=O)c3ccccc3)ccc(OC)c2CO)c1CO.
What is the InChIKey of bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate?
The InChIKey is LPUKHQMWZVZJNM-ZCXUNETKSA-N. The full InChI is InChI=1S/C34H28O10/c1-41-27-15-13-23(31(39)21-9-5-3-6-10-21)33(25(27)19-35)43-29(37)17-18-30(38)44-34-24(14-16-28(42-2)26(34)20-36)32(40)22-11-7-4-8-12-22/h3-18,35-36H,19-20H2,1-2H3/b18-17-.
What are the key properties of bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate?
bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate has a molecular weight of 596.59 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70541465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).