[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate

C23H24O3 — CID 6266798

IUPAC[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
SMILESCc1ccc(C(=O)/C=C/c2ccc(OC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H24O3/c1-17-7-12-19(13-8-17)22(24)16-11-18-9-14-21(15-10-18)26-23(25)20-5-3-2-4-6-20/h7-16,20H,2-6H2,1H3/b16-11+
InChIKeyWIYONBVPNMWTKC-LFIBNONCSA-N
MW348.44 g/mol
LogP5.38
Rot. Bonds5

About [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate

[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate (PubChem CID 6266798) has the molecular formula C23H24O3 and a molecular weight of 348.44 g/mol. Its IUPAC name is [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
PubChem CID6266798
Molecular FormulaC23H24O3
Molecular Weight348.44 g/mol
Exact Mass348.17
IUPAC Name[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
SMILESCc1ccc(C(=O)/C=C/c2ccc(OC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H24O3/c1-17-7-12-19(13-8-17)22(24)16-11-18-9-14-21(15-10-18)26-23(25)20-5-3-2-4-6-20/h7-16,20H,2-6H2,1H3/b16-11+
InChIKeyWIYONBVPNMWTKC-LFIBNONCSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.38
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-[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate
CID 96883038
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate
CID 5088273
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-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate (CID 6266798) is [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate is Cc1ccc(C(=O)/C=C/c2ccc(OC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
The InChIKey is WIYONBVPNMWTKC-LFIBNONCSA-N. The full InChI is InChI=1S/C23H24O3/c1-17-7-12-19(13-8-17)22(24)16-11-18-9-14-21(15-10-18)26-23(25)20-5-3-2-4-6-20/h7-16,20H,2-6H2,1H3/b16-11+.
What are the key properties of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate?
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate has a molecular weight of 348.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 6266798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).