1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid

C26H20ClNO4 — CID 67008489

IUPAC1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)c2ccc(COCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H20ClNO4/c27-20-11-7-17(8-12-20)13-14-32-16-18-5-9-19(10-6-18)25(29)24-22-4-2-1-3-21(22)23(15-28-24)26(30)31/h1-12,15H,13-14,16H2,(H,30,31)
InChIKeyVPEBUWWCRVLTNM-UHFFFAOYSA-N
MW445.90 g/mol
LogP5.58
Rot. Bonds8

About 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid

1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid (PubChem CID 67008489) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid
PubChem CID67008489
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)c2ccc(COCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H20ClNO4/c27-20-11-7-17(8-12-20)13-14-32-16-18-5-9-19(10-6-18)25(29)24-22-4-2-1-3-21(22)23(15-28-24)26(30)31/h1-12,15H,13-14,16H2,(H,30,31)
InChIKeyVPEBUWWCRVLTNM-UHFFFAOYSA-N
XLogP5.58
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid (CID 67008489) is 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid is O=C(O)c1cnc(C(=O)c2ccc(COCCc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid?
The InChIKey is VPEBUWWCRVLTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO4/c27-20-11-7-17(8-12-20)13-14-32-16-18-5-9-19(10-6-18)25(29)24-22-4-2-1-3-21(22)23(15-28-24)26(30)31/h1-12,15H,13-14,16H2,(H,30,31).
What are the key properties of 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid?
1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid has a molecular weight of 445.90 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)ethoxymethyl]benzoyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67008489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).