methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate

C25H20O4 — CID 54083882

IUPACmethyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=C=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H20O4/c1-28-25(27)21-14-11-19(12-15-21)13-16-22(17-26)23-9-5-6-10-24(23)29-18-20-7-3-2-4-8-20/h2-16H,18H2,1H3
InChIKeyMPANCOWNYZOEFC-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.98
Rot. Bonds7

About methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate

methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate (PubChem CID 54083882) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate
PubChem CID54083882
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Namemethyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=C=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H20O4/c1-28-25(27)21-14-11-19(12-15-21)13-16-22(17-26)23-9-5-6-10-24(23)29-18-20-7-3-2-4-8-20/h2-16H,18H2,1H3
InChIKeyMPANCOWNYZOEFC-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate?
The IUPAC name of methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate (CID 54083882) is methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate.
What is the SMILES notation for methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate?
The canonical SMILES for methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate is COC(=O)c1ccc(C=CC(=C=O)c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate?
The InChIKey is MPANCOWNYZOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4/c1-28-25(27)21-14-11-19(12-15-21)13-16-22(17-26)23-9-5-6-10-24(23)29-18-20-7-3-2-4-8-20/h2-16H,18H2,1H3.
What are the key properties of methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate?
methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate has a molecular weight of 384.43 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-3-(2-phenylmethoxyphenyl)buta-1,3-dienyl]benzoate is sourced from PubChem (CID 54083882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).