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

C33H47ClO2 — CID 139681232

IUPAC1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H47ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-36-32-25-18-29(19-26-32)20-27-33(35)30-21-23-31(34)24-22-30/h18-27H,2-17,28H2,1H3
InChIKeyVVEUEESZMHMXJO-UHFFFAOYSA-N
MW511.19 g/mol
LogP10.88
Rot. Bonds21

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

1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one (PubChem CID 139681232) has the molecular formula C33H47ClO2 and a molecular weight of 511.19 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
PubChem CID139681232
Molecular FormulaC33H47ClO2
Molecular Weight511.19 g/mol
Exact Mass510.33
IUPAC Name1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H47ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-36-32-25-18-29(19-26-32)20-27-33(35)30-21-23-31(34)24-22-30/h18-27H,2-17,28H2,1H3
InChIKeyVVEUEESZMHMXJO-UHFFFAOYSA-N
XLogP10.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.19
LogP ≤ 510.88
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'}

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[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
[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
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 21182429

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one (CID 139681232) is 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
The InChIKey is VVEUEESZMHMXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-36-32-25-18-29(19-26-32)20-27-33(35)30-21-23-31(34)24-22-30/h18-27H,2-17,28H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one has a molecular weight of 511.19 g/mol, XLogP of 10.88, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139681232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).