(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one

C19H20ClNO2 — CID 51045711

IUPAC(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO2/c1-2-3-13-23-18-9-7-15(8-10-18)19(22)11-12-21-17-6-4-5-16(20)14-17/h4-12,14,21H,2-3,13H2,1H3/b12-11+
InChIKeySAXQZKCVKRCVIV-VAWYXSNFSA-N
MW329.83 g/mol
LogP5.33
Rot. Bonds8

About (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one

(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one (PubChem CID 51045711) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
PubChem CID51045711
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO2/c1-2-3-13-23-18-9-7-15(8-10-18)19(22)11-12-21-17-6-4-5-16(20)14-17/h4-12,14,21H,2-3,13H2,1H3/b12-11+
InChIKeySAXQZKCVKRCVIV-VAWYXSNFSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.83
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
(Z)-3-(3-chloroanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 20786873
(Z)-3-(3-chloroanilino)-1-(3-methylphenyl)prop-2-en-1-one
CID 18531505
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
N-(3-chlorophenyl)-4-propoxybenzamide
CID 4938336
N'-(4-butoxybenzoyl)-3-chlorobenzohydrazide
CID 9475751
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 3931527
3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 7348792

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one (CID 51045711) is (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one is CCCCOc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)cc1.
What is the InChIKey of (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one?
The InChIKey is SAXQZKCVKRCVIV-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-2-3-13-23-18-9-7-15(8-10-18)19(22)11-12-21-17-6-4-5-16(20)14-17/h4-12,14,21H,2-3,13H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one?
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one has a molecular weight of 329.83 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one is sourced from PubChem (CID 51045711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).