1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid

C17H12ClNO4 — CID 18698130

IUPAC1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1nc(Cl)c2cc(OCc3ccccc3)ccc2c1O
InChIInChI=1S/C17H12ClNO4/c18-16-13-8-11(23-9-10-4-2-1-3-5-10)6-7-12(13)15(20)14(19-16)17(21)22/h1-8,20H,9H2,(H,21,22)
InChIKeyPOWGLHFKMJBSGU-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.87
Rot. Bonds4

About 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid

1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid (PubChem CID 18698130) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
PubChem CID18698130
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESO=C(O)c1nc(Cl)c2cc(OCc3ccccc3)ccc2c1O
InChIInChI=1S/C17H12ClNO4/c18-16-13-8-11(23-9-10-4-2-1-3-5-10)6-7-12(13)15(20)14(19-16)17(21)22/h1-8,20H,9H2,(H,21,22)
InChIKeyPOWGLHFKMJBSGU-UHFFFAOYSA-N
XLogP3.87
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 68751448
methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
CID 87120228
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995
benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid
CID 161270780
(4-chloro-7-phenylmethoxyquinolin-3-yl)methanol
CID 169092914
3,4-dichloro-6-phenylmethoxyquinoline
CID 114759785
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
3,4-dihydroxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139717983
3-bromo-4-chloro-6-phenylmethoxyquinoline
CID 114759884

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid (CID 18698130) is 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid is O=C(O)c1nc(Cl)c2cc(OCc3ccccc3)ccc2c1O.
What is the InChIKey of 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
The InChIKey is POWGLHFKMJBSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-16-13-8-11(23-9-10-4-2-1-3-5-10)6-7-12(13)15(20)14(19-16)17(21)22/h1-8,20H,9H2,(H,21,22).
What are the key properties of 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid?
1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid has a molecular weight of 329.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 18698130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).