(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one

C19H19ClO2 — CID 89063546

IUPAC(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCCCCOc1cccc(/C=C/C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H19ClO2/c1-2-3-13-22-16-8-6-7-15(14-16)11-12-19(21)17-9-4-5-10-18(17)20/h4-12,14H,2-3,13H2,1H3/b12-11+
InChIKeyKOXOFUYQBUJHIP-VAWYXSNFSA-N
MW314.81 g/mol
LogP5.41
Rot. Bonds7

About (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one

(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 89063546) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
PubChem CID89063546
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Name(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCCCCOc1cccc(/C=C/C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H19ClO2/c1-2-3-13-22-16-8-6-7-15(14-16)11-12-19(21)17-9-4-5-10-18(17)20/h4-12,14H,2-3,13H2,1H3/b12-11+
InChIKeyKOXOFUYQBUJHIP-VAWYXSNFSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.41
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

1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 89063547
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
CID 75941447
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824531
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (CID 89063546) is (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is CCCCOc1cccc(/C=C/C(=O)c2ccccc2Cl)c1.
What is the InChIKey of (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is KOXOFUYQBUJHIP-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19ClO2/c1-2-3-13-22-16-8-6-7-15(14-16)11-12-19(21)17-9-4-5-10-18(17)20/h4-12,14H,2-3,13H2,1H3/b12-11+.
What are the key properties of (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 314.81 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 89063546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).