dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate

C32H28O6 — CID 135020990

IUPACdimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)c1ccccc1OCc1ccccc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C32H28O6/c1-35-31(33)29(25-17-9-11-19-27(25)37-21-23-13-5-3-6-14-23)30(32(34)36-2)26-18-10-12-20-28(26)38-22-24-15-7-4-8-16-24/h3-20H,21-22H2,1-2H3/b30-29+
InChIKeyDKMZUPOFSIPCOX-QVIHXGFCSA-N
MW508.57 g/mol
LogP6.10
Rot. Bonds10

About dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate

dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate (PubChem CID 135020990) has the molecular formula C32H28O6 and a molecular weight of 508.57 g/mol. Its IUPAC name is dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
PubChem CID135020990
Molecular FormulaC32H28O6
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Namedimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)c1ccccc1OCc1ccccc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C32H28O6/c1-35-31(33)29(25-17-9-11-19-27(25)37-21-23-13-5-3-6-14-23)30(32(34)36-2)26-18-10-12-20-28(26)38-22-24-15-7-4-8-16-24/h3-20H,21-22H2,1-2H3/b30-29+
InChIKeyDKMZUPOFSIPCOX-QVIHXGFCSA-N
XLogP6.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
2-phenylmethoxybenzoyl chloride
CID 10999355
2-phenylmethoxy-N-(2-phenylpropyl)benzamide
CID 133164529
3,4,5-trimethoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4938028
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014
2-phenylmethoxy-N-(propan-2-ylideneamino)benzamide
CID 5200532
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
2-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1328288
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate (CID 135020990) is dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)c1ccccc1OCc1ccccc1)c1ccccc1OCc1ccccc1.
What is the InChIKey of dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate?
The InChIKey is DKMZUPOFSIPCOX-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H28O6/c1-35-31(33)29(25-17-9-11-19-27(25)37-21-23-13-5-3-6-14-23)30(32(34)36-2)26-18-10-12-20-28(26)38-22-24-15-7-4-8-16-24/h3-20H,21-22H2,1-2H3/b30-29+.
What are the key properties of dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate?
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate has a molecular weight of 508.57 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate is sourced from PubChem (CID 135020990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).