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

C32H46O — CID 57295577

IUPAC1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)C=Cc2ccc(C)cc2)c1
InChIInChI=1S/C32H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-30-19-17-20-31(27-30)32(33)26-25-29-23-21-28(2)22-24-29/h17,19-27H,3-16,18H2,1-2H3
InChIKeyWZMATXPPDQKUFJ-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.91
Rot. Bonds18

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

1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 57295577) has the molecular formula C32H46O and a molecular weight of 446.72 g/mol. Its IUPAC name is 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID57295577
Molecular FormulaC32H46O
Molecular Weight446.72 g/mol
Exact Mass446.35
IUPAC Name1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)C=Cc2ccc(C)cc2)c1
InChIInChI=1S/C32H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-30-19-17-20-31(27-30)32(33)26-25-29-23-21-28(2)22-24-29/h17,19-27H,3-16,18H2,1-2H3
InChIKeyWZMATXPPDQKUFJ-UHFFFAOYSA-N
XLogP9.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.91
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

1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 54075076
3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one
CID 54328491
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
3-octylbenzoate
CID 140615261
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
ethane;1-methyl-3-pentylbenzene
CID 143267779
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one (CID 57295577) is 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCc1cccc(C(=O)C=Cc2ccc(C)cc2)c1.
What is the InChIKey of 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is WZMATXPPDQKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-30-19-17-20-31(27-30)32(33)26-25-29-23-21-28(2)22-24-29/h17,19-27H,3-16,18H2,1-2H3.
What are the key properties of 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 446.72 g/mol, XLogP of 9.91, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 57295577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).