3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C20H18ClNO2 — CID 20921703

IUPAC3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(Nc3cccc(Cl)c3C)c(=O)c2=O)cc1C
InChIInChI=1S/C20H18ClNO2/c1-10-8-12(3)14(9-11(10)2)17-18(20(24)19(17)23)22-16-7-5-6-15(21)13(16)4/h5-9,22H,1-4H3
InChIKeyQEPCZNPVQZMXGG-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.58
Rot. Bonds3

About 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921703) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921703
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(Nc3cccc(Cl)c3C)c(=O)c2=O)cc1C
InChIInChI=1S/C20H18ClNO2/c1-10-8-12(3)14(9-11(10)2)17-18(20(24)19(17)23)22-16-7-5-6-15(21)13(16)4/h5-9,22H,1-4H3
InChIKeyQEPCZNPVQZMXGG-UHFFFAOYSA-N
XLogP4.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 54902665
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CID 107107691
N-(3-chloro-2-methylphenyl)-4-methylquinolin-2-amine
CID 5204152
5-(3-chloro-2-methylanilino)-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845183
4-N-(3-chloro-2-methylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027234
6-N-(3-chloro-2-methylphenyl)-2-N-methylpyridine-2,6-diamine
CID 80763212
CID 59528238
CID 59528238
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
CID 2838871
3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one
CID 888796
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2,4,6-trichloro-N-(2-chlorophenyl)aniline
CID 101290833
N-(3-chloro-2-methylphenyl)methanesulfonamide
CID 669020

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921703) is 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(Nc3cccc(Cl)c3C)c(=O)c2=O)cc1C.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is QEPCZNPVQZMXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-10-8-12(3)14(9-11(10)2)17-18(20(24)19(17)23)22-16-7-5-6-15(21)13(16)4/h5-9,22H,1-4H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 339.82 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).