3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one

C35H52O — CID 57280148

IUPAC3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one
SMILESCCCCCCCCCCCCCCc1ccc(C=CC(=O)c2ccccc2)c(CCC)c1CCC
InChIInChI=1S/C35H52O/c1-4-7-8-9-10-11-12-13-14-15-16-18-23-30-26-27-31(34(22-6-3)33(30)21-5-2)28-29-35(36)32-24-19-17-20-25-32/h17,19-20,24-29H,4-16,18,21-23H2,1-3H3
InChIKeyUBLPZEDUYHHFTQ-UHFFFAOYSA-N
MW488.80 g/mol
LogP10.73
Rot. Bonds20

About 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one

3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 57280148) has the molecular formula C35H52O and a molecular weight of 488.80 g/mol. Its IUPAC name is 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one
PubChem CID57280148
Molecular FormulaC35H52O
Molecular Weight488.80 g/mol
Exact Mass488.40
IUPAC Name3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one
SMILESCCCCCCCCCCCCCCc1ccc(C=CC(=O)c2ccccc2)c(CCC)c1CCC
InChIInChI=1S/C35H52O/c1-4-7-8-9-10-11-12-13-14-15-16-18-23-30-26-27-31(34(22-6-3)33(30)21-5-2)28-29-35(36)32-24-19-17-20-25-32/h17,19-20,24-29H,4-16,18,21-23H2,1-3H3
InChIKeyUBLPZEDUYHHFTQ-UHFFFAOYSA-N
XLogP10.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-propylphenyl)-1-(4-tetradecylsulfanylphenyl)prop-2-en-1-one
CID 70379421
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,3-dioctyl-2-propylbenzene
CID 90707443
2-(2-hexyl-6-methylphenyl)-1-phenylethanone
CID 132531787
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
phenyl-(2-tridecylphenyl)methanone
CID 159151783
3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
CID 66719904
2-hexyl-1-propylnaphthalene
CID 173300538
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one (CID 57280148) is 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one is CCCCCCCCCCCCCCc1ccc(C=CC(=O)c2ccccc2)c(CCC)c1CCC.
What is the InChIKey of 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is UBLPZEDUYHHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O/c1-4-7-8-9-10-11-12-13-14-15-16-18-23-30-26-27-31(34(22-6-3)33(30)21-5-2)28-29-35(36)32-24-19-17-20-25-32/h17,19-20,24-29H,4-16,18,21-23H2,1-3H3.
What are the key properties of 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one?
3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 488.80 g/mol, XLogP of 10.73, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 57280148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).