3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one

C18H18ClNO2 — CID 2291357

IUPAC3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(OC)cc1)Nc1cc(C)ccc1Cl
InChIInChI=1S/C18H18ClNO2/c1-12-4-9-16(19)17(10-12)20-13(2)11-18(21)14-5-7-15(22-3)8-6-14/h4-10,20H,2,11H2,1,3H3
InChIKeyVNQSUBRWMQJTNO-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.86
Rot. Bonds6

About 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one

3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one (PubChem CID 2291357) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
PubChem CID2291357
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
SMILESC=C(CC(=O)c1ccc(OC)cc1)Nc1cc(C)ccc1Cl
InChIInChI=1S/C18H18ClNO2/c1-12-4-9-16(19)17(10-12)20-13(2)11-18(21)14-5-7-15(22-3)8-6-14/h4-10,20H,2,11H2,1,3H3
InChIKeyVNQSUBRWMQJTNO-UHFFFAOYSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-5-methylanilino)-1-phenylbut-3-en-1-one
CID 2267081
N-(2-chloro-5-methylphenyl)-2-methoxyacetamide
CID 103769395
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
N'-(2-chloro-5-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 121478703
3-(4-iodoanilino)-1-(4-methoxyphenyl)but-3-en-1-one
CID 2290920
2-amino-N-(2-chloro-5-methylphenyl)-5-methoxybenzamide
CID 107624036
N-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-methylphenyl]acetamide
CID 2728500
ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate
CID 59899955
4-methoxy-N-(2-methoxy-5-methylphenyl)benzamide
CID 2302629
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
2-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)ethanol
CID 107634665
N-(2-chloro-5-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 112811882

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
The IUPAC name of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one (CID 2291357) is 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one.
What is the SMILES notation for 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
The canonical SMILES for 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one is C=C(CC(=O)c1ccc(OC)cc1)Nc1cc(C)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
The InChIKey is VNQSUBRWMQJTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12-4-9-16(19)17(10-12)20-13(2)11-18(21)14-5-7-15(22-3)8-6-14/h4-10,20H,2,11H2,1,3H3.
What are the key properties of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one?
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one has a molecular weight of 315.80 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one is sourced from PubChem (CID 2291357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).