methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate

C25H22O4 — CID 102180491

IUPACmethyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C)=C(/c2ccccc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C25H22O4/c1-17(18-9-13-21(14-10-18)24(26)28-2)23(19-7-5-4-6-8-19)20-11-15-22(16-12-20)25(27)29-3/h4-16H,1-3H3/b23-17-
InChIKeySXCCYVCGVHSARA-QJOMJCCJSA-N
MW386.45 g/mol
LogP5.24
Rot. Bonds5

About methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate

methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate (PubChem CID 102180491) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
PubChem CID102180491
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Namemethyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(C)=C(/c2ccccc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C25H22O4/c1-17(18-9-13-21(14-10-18)24(26)28-2)23(19-7-5-4-6-8-19)20-11-15-22(16-12-20)25(27)29-3/h4-16H,1-3H3/b23-17-
InChIKeySXCCYVCGVHSARA-QJOMJCCJSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate azide
CID 161139797
bromobenzene;methyl benzoate
CID 175243928
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl benzoate;pentane
CID 142510193
anisole;methyl 4-methoxybenzoate
CID 158093995
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
methyl 4-diphenylboranylbenzoate
CID 174031227
methyl benzoate;2-methylpropan-1-ol
CID 69407319
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate (CID 102180491) is methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate is COC(=O)c1ccc(/C(C)=C(/c2ccccc2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate?
The InChIKey is SXCCYVCGVHSARA-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H22O4/c1-17(18-9-13-21(14-10-18)24(26)28-2)23(19-7-5-4-6-8-19)20-11-15-22(16-12-20)25(27)29-3/h4-16H,1-3H3/b23-17-.
What are the key properties of methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate?
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate is sourced from PubChem (CID 102180491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).