bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate

C34H28O10 — CID 70542199

IUPACbis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate
SMILESCOc1cc(OC(=O)/C=C\C(=O)Oc2cc(OC)c(CO)cc2C(=O)c2ccccc2)c(C(=O)c2ccccc2)cc1CO
InChIInChI=1S/C34H28O10/c1-41-27-17-29(25(15-23(27)19-35)33(39)21-9-5-3-6-10-21)43-31(37)13-14-32(38)44-30-18-28(42-2)24(20-36)16-26(30)34(40)22-11-7-4-8-12-22/h3-18,35-36H,19-20H2,1-2H3/b14-13-
InChIKeyBQGAAMRDDVFCDT-YPKPFQOOSA-N
MW596.59 g/mol
LogP4.22
Rot. Bonds12

About bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate

bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate (PubChem CID 70542199) has the molecular formula C34H28O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate
PubChem CID70542199
Molecular FormulaC34H28O10
Molecular Weight596.59 g/mol
Exact Mass596.17
IUPAC Namebis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate
SMILESCOc1cc(OC(=O)/C=C\C(=O)Oc2cc(OC)c(CO)cc2C(=O)c2ccccc2)c(C(=O)c2ccccc2)cc1CO
InChIInChI=1S/C34H28O10/c1-41-27-17-29(25(15-23(27)19-35)33(39)21-9-5-3-6-10-21)43-31(37)13-14-32(38)44-30-18-28(42-2)24(20-36)16-26(30)34(40)22-11-7-4-8-12-22/h3-18,35-36H,19-20H2,1-2H3/b14-13-
InChIKeyBQGAAMRDDVFCDT-YPKPFQOOSA-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

but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
CID 70542201
bis[6-benzoyl-2-(hydroxymethyl)-3-methoxyphenyl] (Z)-but-2-enedioate
CID 70541465
(2-benzoyl-4,5-dimethoxyphenyl) propanoate
CID 69459736
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(5-iodo-2-methoxyphenyl)-phenylmethanone
CID 43161664
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
methyl 3-(5-ethyl-2,4-dimethoxybenzoyl)benzoate
CID 14820048
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate
CID 122655177
(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
CID 70541463
(6-methoxy-2,3-dihydro-1H-inden-5-yl)-phenylmethanone
CID 163828161

Frequently Asked Questions

What is the IUPAC name of bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate (CID 70542199) is bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate is COc1cc(OC(=O)/C=C\C(=O)Oc2cc(OC)c(CO)cc2C(=O)c2ccccc2)c(C(=O)c2ccccc2)cc1CO.
What is the InChIKey of bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate?
The InChIKey is BQGAAMRDDVFCDT-YPKPFQOOSA-N. The full InChI is InChI=1S/C34H28O10/c1-41-27-17-29(25(15-23(27)19-35)33(39)21-9-5-3-6-10-21)43-31(37)13-14-32(38)44-30-18-28(42-2)24(20-36)16-26(30)34(40)22-11-7-4-8-12-22/h3-18,35-36H,19-20H2,1-2H3/b14-13-.
What are the key properties of bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate?
bis[2-benzoyl-4-(hydroxymethyl)-5-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[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70542199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).