[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate

C25H22O3 — CID 2447236

IUPAC[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OC/C=C/c2ccccc2)cc1C
InChIInChI=1S/C25H22O3/c1-18-14-15-21(17-19(18)2)24(26)22-12-6-7-13-23(22)25(27)28-16-8-11-20-9-4-3-5-10-20/h3-15,17H,16H2,1-2H3/b11-8+
InChIKeyWKRZNKOKHXDNOL-DHZHZOJOSA-N
MW370.45 g/mol
LogP5.40
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate

[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate (PubChem CID 2447236) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate
PubChem CID2447236
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OC/C=C/c2ccccc2)cc1C
InChIInChI=1S/C25H22O3/c1-18-14-15-21(17-19(18)2)24(26)22-12-6-7-13-23(22)25(27)28-16-8-11-20-9-4-3-5-10-20/h3-15,17H,16H2,1-2H3/b11-8+
InChIKeyWKRZNKOKHXDNOL-DHZHZOJOSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 29352285
3-phenylprop-2-enyl 2-(ethylamino)benzoate
CID 174405623
[(E)-3-phenylprop-2-enyl] 5-amino-2-[(E)-prop-1-enyl]benzoate
CID 173249374
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[(E)-3-phenylprop-2-enyl] 2-(trifluoromethyl)benzoate
CID 5374335
azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate
CID 139085668
3-(3,4-dimethylphenyl)prop-2-enyl hydrogen carbonate
CID 175063351
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
[(E)-3-phenylprop-2-enyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386000

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate (CID 2447236) is [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OC/C=C/c2ccccc2)cc1C.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate?
The InChIKey is WKRZNKOKHXDNOL-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H22O3/c1-18-14-15-21(17-19(18)2)24(26)22-12-6-7-13-23(22)25(27)28-16-8-11-20-9-4-3-5-10-20/h3-15,17H,16H2,1-2H3/b11-8+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate?
[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate has a molecular weight of 370.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate is sourced from PubChem (CID 2447236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).