[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate

C24H20O3 — CID 5088278

IUPAC[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H20O3/c1-17-3-7-19(8-4-17)9-16-23(25)20-12-14-22(15-13-20)27-24(26)21-10-5-18(2)6-11-21/h3-16H,1-2H3
InChIKeyPAMZLGYPTRZCLJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.42
Rot. Bonds5

About [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate

[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate (PubChem CID 5088278) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
PubChem CID5088278
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H20O3/c1-17-3-7-19(8-4-17)9-16-23(25)20-12-14-22(15-13-20)27-24(26)21-10-5-18(2)6-11-21/h3-16H,1-2H3
InChIKeyPAMZLGYPTRZCLJ-UHFFFAOYSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 7285122
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate (CID 5088278) is [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate is Cc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The InChIKey is PAMZLGYPTRZCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-17-3-7-19(8-4-17)9-16-23(25)20-12-14-22(15-13-20)27-24(26)21-10-5-18(2)6-11-21/h3-16H,1-2H3.
What are the key properties of [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate has a molecular weight of 356.42 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5088278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).