3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

C18H14ClNO3 — CID 22550292

IUPAC3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Cl)cc1Nc1c(-c2ccc(C)cc2)c(=O)c1=O
InChIInChI=1S/C18H14ClNO3/c1-10-3-5-11(6-4-10)15-16(18(22)17(15)21)20-13-9-12(19)7-8-14(13)23-2/h3-9,20H,1-2H3
InChIKeyZGGLDEFXWRJRNJ-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.66
Rot. Bonds4

About 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550292) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550292
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Cl)cc1Nc1c(-c2ccc(C)cc2)c(=O)c1=O
InChIInChI=1S/C18H14ClNO3/c1-10-3-5-11(6-4-10)15-16(18(22)17(15)21)20-13-9-12(19)7-8-14(13)23-2/h3-9,20H,1-2H3
InChIKeyZGGLDEFXWRJRNJ-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917268
5-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10264756
N-(5-chloro-2-methoxyphenyl)-2-methyl-6-(4-methylphenyl)pyrimidin-4-amine;hydrochloride
CID 52986012
5-chloro-N-(2-chlorophenyl)-2-methoxyaniline
CID 82536966
5-chloro-N-(3-chlorophenyl)-2-methoxyaniline
CID 82536935
2-(5-chloro-2-methoxyanilino)-3-methylbenzonitrile
CID 107106329
N-(5-chloro-2-methoxyphenyl)-2-methyl-2-(4-methylphenyl)propanamide
CID 113198111
N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
CID 172839336
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzonitrile
CID 81283320
4-chloro-2-(diazonioamino)-1-methoxybenzene
CID 88617455
1-(5-chloro-2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)urea
CID 108875486
N-(5-chloro-2-methoxyphenyl)-4,6-dimethylquinolin-2-amine
CID 740915

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (CID 22550292) is 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(Cl)cc1Nc1c(-c2ccc(C)cc2)c(=O)c1=O.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is ZGGLDEFXWRJRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-10-3-5-11(6-4-10)15-16(18(22)17(15)21)20-13-9-12(19)7-8-14(13)23-2/h3-9,20H,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 327.77 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).