methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate

C21H24O2 — CID 70406337

IUPACmethyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate
SMILESCCc1ccc(/C(C)=C/c2ccccc2C(=O)OC)cc1CC
InChIInChI=1S/C21H24O2/c1-5-16-11-12-18(14-17(16)6-2)15(3)13-19-9-7-8-10-20(19)21(22)23-4/h7-14H,5-6H2,1-4H3/b15-13+
InChIKeyAHBGLQGFUFSPDD-FYWRMAATSA-N
MW308.42 g/mol
LogP5.16
Rot. Bonds5

About methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate

methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate (PubChem CID 70406337) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate
PubChem CID70406337
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Namemethyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate
SMILESCCc1ccc(/C(C)=C/c2ccccc2C(=O)OC)cc1CC
InChIInChI=1S/C21H24O2/c1-5-16-11-12-18(14-17(16)6-2)15(3)13-19-9-7-8-10-20(19)21(22)23-4/h7-14H,5-6H2,1-4H3/b15-13+
InChIKeyAHBGLQGFUFSPDD-FYWRMAATSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
CID 134116924
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 3-[2-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyridine-4-carboxylate
CID 175210407
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9035738
2-[(E)-2-(5,6,7,8-tetramethylnaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 140570180
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
ethyl 2-(2,2-difluoroethenyl)benzoate
CID 121364500
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate (CID 70406337) is methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate is CCc1ccc(/C(C)=C/c2ccccc2C(=O)OC)cc1CC.
What is the InChIKey of methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate?
The InChIKey is AHBGLQGFUFSPDD-FYWRMAATSA-N. The full InChI is InChI=1S/C21H24O2/c1-5-16-11-12-18(14-17(16)6-2)15(3)13-19-9-7-8-10-20(19)21(22)23-4/h7-14H,5-6H2,1-4H3/b15-13+.
What are the key properties of methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate?
methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate has a molecular weight of 308.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(3,4-diethylphenyl)prop-1-enyl]benzoate is sourced from PubChem (CID 70406337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).