2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione

C17H11ClO4 — CID 10639031

IUPAC2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione
SMILESCOc1ccc(C2=C(Cl)C(=O)c3cccc(O)c3C2=O)cc1
InChIInChI=1S/C17H11ClO4/c1-22-10-7-5-9(6-8-10)13-15(18)16(20)11-3-2-4-12(19)14(11)17(13)21/h2-8,19H,1H3
InChIKeyQLAIEBNIUCEFGL-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.43
Rot. Bonds2

About 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione

2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione (PubChem CID 10639031) has the molecular formula C17H11ClO4 and a molecular weight of 314.72 g/mol. Its IUPAC name is 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione
PubChem CID10639031
Molecular FormulaC17H11ClO4
Molecular Weight314.72 g/mol
Exact Mass314.03
IUPAC Name2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione
SMILESCOc1ccc(C2=C(Cl)C(=O)c3cccc(O)c3C2=O)cc1
InChIInChI=1S/C17H11ClO4/c1-22-10-7-5-9(6-8-10)13-15(18)16(20)11-3-2-4-12(19)14(11)17(13)21/h2-8,19H,1H3
InChIKeyQLAIEBNIUCEFGL-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
CID 122206276
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
3-chloro-2-(4-methoxyphenyl)phenol
CID 101453528
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
1,8-dihydroxy-10-[1-(4-methoxyphenyl)propylidene]anthracen-9-one
CID 67584379
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione
CID 118707760
2,5-dihydroxy-3-(4-hydroxyphenyl)-6-(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 139590812
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione (CID 10639031) is 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione is COc1ccc(C2=C(Cl)C(=O)c3cccc(O)c3C2=O)cc1.
What is the InChIKey of 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione?
The InChIKey is QLAIEBNIUCEFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO4/c1-22-10-7-5-9(6-8-10)13-15(18)16(20)11-3-2-4-12(19)14(11)17(13)21/h2-8,19H,1H3.
What are the key properties of 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione?
2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione has a molecular weight of 314.72 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione is sourced from PubChem (CID 10639031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).