3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one

C34H50O2 — CID 70379262

IUPAC3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C34H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-36-33-26-24-32(25-27-33)34(35)28-23-31-21-19-30(2)20-22-31/h19-28H,3-18,29H2,1-2H3
InChIKeyNGNKJNDYLBQKDU-UHFFFAOYSA-N
MW490.77 g/mol
LogP10.53
Rot. Bonds21

About 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one

3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one (PubChem CID 70379262) has the molecular formula C34H50O2 and a molecular weight of 490.77 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
PubChem CID70379262
Molecular FormulaC34H50O2
Molecular Weight490.77 g/mol
Exact Mass490.38
IUPAC Name3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C34H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-36-33-26-24-32(25-27-33)34(35)28-23-31-21-19-30(2)20-22-31/h19-28H,3-18,29H2,1-2H3
InChIKeyNGNKJNDYLBQKDU-UHFFFAOYSA-N
XLogP10.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 177391691
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one (CID 70379262) is 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one?
The InChIKey is NGNKJNDYLBQKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-36-33-26-24-32(25-27-33)34(35)28-23-31-21-19-30(2)20-22-31/h19-28H,3-18,29H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one?
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one has a molecular weight of 490.77 g/mol, XLogP of 10.53, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).