4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid

C20H15NO5 — CID 67007366

IUPAC4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid
SMILESCOC(=O)Cc1cnc(C(=O)c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C20H15NO5/c1-26-17(22)10-14-11-21-18(16-5-3-2-4-15(14)16)19(23)12-6-8-13(9-7-12)20(24)25/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyNVNXYLQQXPBNLP-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.88
Rot. Bonds5

About 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid

4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid (PubChem CID 67007366) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid
PubChem CID67007366
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid
SMILESCOC(=O)Cc1cnc(C(=O)c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C20H15NO5/c1-26-17(22)10-14-11-21-18(16-5-3-2-4-15(14)16)19(23)12-6-8-13(9-7-12)20(24)25/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyNVNXYLQQXPBNLP-UHFFFAOYSA-N
XLogP2.88
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid (CID 67007366) is 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid is COC(=O)Cc1cnc(C(=O)c2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid?
The InChIKey is NVNXYLQQXPBNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-26-17(22)10-14-11-21-18(16-5-3-2-4-15(14)16)19(23)12-6-8-13(9-7-12)20(24)25/h2-9,11H,10H2,1H3,(H,24,25).
What are the key properties of 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid?
4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid has a molecular weight of 349.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxy-2-oxoethyl)isoquinoline-1-carbonyl]benzoic acid is sourced from PubChem (CID 67007366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).