2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione

C18H14ClNO4 — CID 129009526

IUPAC2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C18H14ClNO4/c1-23-10-7-8-13(14(9-10)24-2)20-16-15(19)17(21)11-5-3-4-6-12(11)18(16)22/h3-9,20H,1-2H3
InChIKeyDRKXCOVUFTYGCC-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.65
Rot. Bonds4

About 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione

2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione (PubChem CID 129009526) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
PubChem CID129009526
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C18H14ClNO4/c1-23-10-7-8-13(14(9-10)24-2)20-16-15(19)17(21)11-5-3-4-6-12(11)18(16)22/h3-9,20H,1-2H3
InChIKeyDRKXCOVUFTYGCC-UHFFFAOYSA-N
XLogP3.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
3-(2,4-dimethoxyanilino)-2-phenylinden-1-one
CID 22432990
2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
CID 142721281
3-chloro-1-(3-chlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
CID 1185307
3-chloro-4-(2,4-dimethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 1033956
3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
CID 1180662
2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
CID 58398258
2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
CID 142721278
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823
N-[4-(2,4-dimethoxyanilino)phenyl]-2-methylbenzenesulfonamide
CID 112987972
2-chloro-N-[4-(2,4-dimethoxyanilino)phenyl]benzamide
CID 112987942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione (CID 129009526) is 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione is COc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione?
The InChIKey is DRKXCOVUFTYGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-23-10-7-8-13(14(9-10)24-2)20-16-15(19)17(21)11-5-3-4-6-12(11)18(16)22/h3-9,20H,1-2H3.
What are the key properties of 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione?
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione has a molecular weight of 343.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 129009526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).