butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate

C20H18ClNO3 — CID 86014617

IUPACbutyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2cccc(-c3ccccc3)c2c1O
InChIInChI=1S/C20H18ClNO3/c1-2-3-12-25-20(24)17-18(23)16-14(13-8-5-4-6-9-13)10-7-11-15(16)19(21)22-17/h4-11,23H,2-3,12H2,1H3
InChIKeyMDSRRKLMIGSIOM-UHFFFAOYSA-N
MW355.82 g/mol
LogP5.22
Rot. Bonds5

About butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate

butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate (PubChem CID 86014617) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
PubChem CID86014617
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Namebutyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c2cccc(-c3ccccc3)c2c1O
InChIInChI=1S/C20H18ClNO3/c1-2-3-12-25-20(24)17-18(23)16-14(13-8-5-4-6-9-13)10-7-11-15(16)19(21)22-17/h4-11,23H,2-3,12H2,1H3
InChIKeyMDSRRKLMIGSIOM-UHFFFAOYSA-N
XLogP5.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate 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

butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
CID 87318571
butyl 7-bromo-1-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014573
butyl 1-chloro-4-hydroxy-7-propoxyisoquinoline-3-carboxylate
CID 174422912
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
butyl 1-chloro-6-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120268
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
(2,6-diphenylphenyl) hexyl carbonate
CID 121296956
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl 5-hydroxyisoquinoline-1-carboxylate
CID 19897480
butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560

Frequently Asked Questions

What is the IUPAC name of butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?
The IUPAC name of butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate (CID 86014617) is butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Cl)c2cccc(-c3ccccc3)c2c1O.
What is the InChIKey of butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?
The InChIKey is MDSRRKLMIGSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-2-3-12-25-20(24)17-18(23)16-14(13-8-5-4-6-9-13)10-7-11-15(16)19(21)22-17/h4-11,23H,2-3,12H2,1H3.
What are the key properties of butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate?
butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 86014617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).