(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

C23H25NO4 — CID 53092826

IUPAC(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25NO4/c1-4-13-27-17-9-11-18(12-10-17)28-23(26)21-15-24(14-16(2)3)22(25)20-8-6-5-7-19(20)21/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyJKOVWPMHXYTKDN-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.67
Rot. Bonds7

About (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092826) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53092826
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25NO4/c1-4-13-27-17-9-11-18(12-10-17)28-23(26)21-15-24(14-16(2)3)22(25)20-8-6-5-7-19(20)21/h5-12,15-16H,4,13-14H2,1-3H3
InChIKeyJKOVWPMHXYTKDN-UHFFFAOYSA-N
XLogP4.67
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
CID 53092828
(3-methylphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
CID 53034864
(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate
CID 53092798
(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092867
(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 53092886
N-methyl-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 53015565
N-(diaminomethylidene)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 19937587
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092804
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate
CID 12812963
2-(2-methylpropyl)-1-oxo-N-(2-pyridin-2-ylethyl)isoquinoline-4-carboxamide
CID 71700597

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (CID 53092826) is (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is CCCOc1ccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is JKOVWPMHXYTKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-4-13-27-17-9-11-18(12-10-17)28-23(26)21-15-24(14-16(2)3)22(25)20-8-6-5-7-19(20)21/h5-12,15-16H,4,13-14H2,1-3H3.
What are the key properties of (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).