[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate

C25H20O3 — CID 4105954

IUPAC[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H20O3/c1-19-7-13-22(14-8-19)24(26)17-11-21-9-15-23(16-10-21)28-25(27)18-12-20-5-3-2-4-6-20/h2-18H,1H3
InChIKeyADSBSBRQOQHMHV-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.51
Rot. Bonds6

About [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate

[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4105954) has the molecular formula C25H20O3 and a molecular weight of 368.43 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
PubChem CID4105954
Molecular FormulaC25H20O3
Molecular Weight368.43 g/mol
Exact Mass368.14
IUPAC Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H20O3/c1-19-7-13-22(14-8-19)24(26)17-11-21-9-15-23(16-10-21)28-25(27)18-12-20-5-3-2-4-6-20/h2-18H,1H3
InChIKeyADSBSBRQOQHMHV-UHFFFAOYSA-N
XLogP5.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.51
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

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
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
[4-[3-(2-chlorophenyl)prop-2-enoyl]phenyl] 3-phenylprop-2-enoate
CID 3501825
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6124036

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate (CID 4105954) is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate is Cc1ccc(C(=O)C=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is ADSBSBRQOQHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3/c1-19-7-13-22(14-8-19)24(26)17-11-21-9-15-23(16-10-21)28-25(27)18-12-20-5-3-2-4-6-20/h2-18H,1H3.
What are the key properties of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4105954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).