4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione

C18H14ClNO4 — CID 671256

IUPAC4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione
SMILESCOc1cc(OC)c(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C18H14ClNO4/c1-23-16-9-17(24-2)14(7-12(16)19)20-13-8-15(21)18(22)11-6-4-3-5-10(11)13/h3-9,20H,1-2H3
InChIKeyOVQLGKCBWIQXQU-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.58
Rot. Bonds4

About 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione

4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione (PubChem CID 671256) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione
PubChem CID671256
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione
SMILESCOc1cc(OC)c(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C18H14ClNO4/c1-23-16-9-17(24-2)14(7-12(16)19)20-13-8-15(21)18(22)11-6-4-3-5-10(11)13/h3-9,20H,1-2H3
InChIKeyOVQLGKCBWIQXQU-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-Chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-(5-chloro-2,4-dimethoxyphenyl)-2-phenylbutanamide
CID 2922753
N-(5-chloro-2,4-dimethoxyphenyl)-3-fluorobenzamide
CID 835624
4-(2-Chloro-4,6-dimethoxyanilino)naphthalene-1,2-dione
CID 4416460
2-[(5-Chloro-2,4-dimethoxyphenyl)amino]-2-phenyl-2,3-dihydro-1H-indene-1,3-dione
CID 8147422
1-(5-Chloro-2,4-dimethoxyphenyl)-1-methyl-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 16023448
N-(5-chloro-2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 16193055
4-(3-chloro-4-methoxy-N-methylanilino)naphthalene-1,2-dione
CID 145984550
3-[(3-chloro-4-methoxyphenyl)amino]-2-phenyl-1H-inden-1-one
CID 15990235
N-[4-[(5-chloro-2,4-dimethoxy-phenyl)carbamothioylamino]phenyl]benzamide
CID 15954710
N-(5-Chloro-2,4-dimethoxyphenyl)-3,5-dimethoxybenzamide
CID 1228238
N-(5-Chloro-2,4-dimethoxyphenyl)-2-phenylacetamide
CID 3749925

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione?
The IUPAC name of 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione (CID 671256) is 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione.
What is the SMILES notation for 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione?
The canonical SMILES for 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione is COc1cc(OC)c(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl.
What is the InChIKey of 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione?
The InChIKey is OVQLGKCBWIQXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-23-16-9-17(24-2)14(7-12(16)19)20-13-8-15(21)18(22)11-6-4-3-5-10(11)13/h3-9,20H,1-2H3.
What are the key properties of 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione?
4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione has a molecular weight of 343.77 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,4-dimethoxyanilino)naphthalene-1,2-dione is sourced from PubChem (CID 671256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).