3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione

C19H15ClO4 — CID 134936402

IUPAC3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione
SMILESCOc1cc(C)c(OC)c(C2=C(Cl)C(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C19H15ClO4/c1-10-8-11(23-2)9-14(19(10)24-3)15-12-6-4-5-7-13(12)17(21)18(22)16(15)20/h4-9H,1-3H3
InChIKeyLFEPKUQYPWYVQZ-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.78
Rot. Bonds3

About 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione

3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione (PubChem CID 134936402) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione
PubChem CID134936402
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione
SMILESCOc1cc(C)c(OC)c(C2=C(Cl)C(=O)C(=O)c3ccccc32)c1
InChIInChI=1S/C19H15ClO4/c1-10-8-11(23-2)9-14(19(10)24-3)15-12-6-4-5-7-13(12)17(21)18(22)16(15)20/h4-9H,1-3H3
InChIKeyLFEPKUQYPWYVQZ-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloro-4-(2,5-dimethoxy-3-methylphenyl)-4-hydroxynaphthalen-1-one
CID 134876806
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
CID 70468705
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione
CID 3460822
1-(3,6-dimethoxy-2-methylphenyl)-2,5-dimethoxy-3-methylbenzene
CID 143420181
2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
CID 142721281
copper bis(2-chloro-3,4-dioxonaphthalen-1-olate)
CID 102196956
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
5-methoxy-1,2-dimethyl-3-phenylbenzene
CID 67554747
1,3-dimethoxy-5-(2-methylphenyl)benzene
CID 86038743
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione?
The IUPAC name of 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione (CID 134936402) is 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione.
What is the SMILES notation for 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione?
The canonical SMILES for 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione is COc1cc(C)c(OC)c(C2=C(Cl)C(=O)C(=O)c3ccccc32)c1.
What is the InChIKey of 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione?
The InChIKey is LFEPKUQYPWYVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-10-8-11(23-2)9-14(19(10)24-3)15-12-6-4-5-7-13(12)17(21)18(22)16(15)20/h4-9H,1-3H3.
What are the key properties of 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione?
3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione has a molecular weight of 342.78 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,5-dimethoxy-3-methylphenyl)naphthalene-1,2-dione is sourced from PubChem (CID 134936402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).