benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate

C23H20O2 — CID 7187389

IUPACbenzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20O2/c1-18-12-14-19(15-13-18)16-17-22(24)25-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,23H,1H3/b17-16+
InChIKeyFJRIYXFXBAHITG-WUKNDPDISA-N
MW328.41 g/mol
LogP5.34
Rot. Bonds5

About benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate

benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7187389) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID7187389
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Namebenzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20O2/c1-18-12-14-19(15-13-18)16-17-22(24)25-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,23H,1H3/b17-16+
InChIKeyFJRIYXFXBAHITG-WUKNDPDISA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibenzhydryl (E)-but-2-enedioate
CID 19073748
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187582
[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067041
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067040

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate (CID 7187389) is benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is FJRIYXFXBAHITG-WUKNDPDISA-N. The full InChI is InChI=1S/C23H20O2/c1-18-12-14-19(15-13-18)16-17-22(24)25-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,23H,1H3/b17-16+.
What are the key properties of benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate?
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7187389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).