methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate

C21H22O2 — CID 174895063

IUPACmethyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate
SMILESC=CCC(C)=C(C(=O)OC)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H22O2/c1-4-8-16(2)20(21(22)23-3)19-13-11-18(12-14-19)15-17-9-6-5-7-10-17/h4-7,9-14H,1,8,15H2,2-3H3
InChIKeyVJTFKAAPVWAZCY-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.80
Rot. Bonds6

About methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate

methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate (PubChem CID 174895063) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate
PubChem CID174895063
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate
SMILESC=CCC(C)=C(C(=O)OC)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H22O2/c1-4-8-16(2)20(21(22)23-3)19-13-11-18(12-14-19)15-17-9-6-5-7-10-17/h4-7,9-14H,1,8,15H2,2-3H3
InChIKeyVJTFKAAPVWAZCY-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
CID 59775753
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
methyl 3-benzyl-2-methylpenta-2,4-dienoate
CID 174507685
benzylbenzene;diphenylmethanone;prop-2-enyl formate
CID 174817716
methyl 2-(4-benzylphenoxy)but-3-enoate
CID 132597591
benzylbenzene;prop-2-enyl formate
CID 174413200
methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate
CID 126510277
methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate?
The IUPAC name of methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate (CID 174895063) is methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate.
What is the SMILES notation for methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate?
The canonical SMILES for methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate is C=CCC(C)=C(C(=O)OC)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate?
The InChIKey is VJTFKAAPVWAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-4-8-16(2)20(21(22)23-3)19-13-11-18(12-14-19)15-17-9-6-5-7-10-17/h4-7,9-14H,1,8,15H2,2-3H3.
What are the key properties of methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate?
methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate has a molecular weight of 306.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate is sourced from PubChem (CID 174895063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).