3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

C23H22ClNO4 — CID 156880070

IUPAC3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESCC(C)c1nc(OC2CC(C(=O)O)C2)c2cc(O)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4/c1-12(2)21-20(13-3-5-15(24)6-4-13)18-8-7-16(26)11-19(18)22(25-21)29-17-9-14(10-17)23(27)28/h3-8,11-12,14,17,26H,9-10H2,1-2H3,(H,27,28)
InChIKeyIGKYWBRWXKPVTJ-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.63
Rot. Bonds5

About 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid

3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (PubChem CID 156880070) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
PubChem CID156880070
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
SMILESCC(C)c1nc(OC2CC(C(=O)O)C2)c2cc(O)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4/c1-12(2)21-20(13-3-5-15(24)6-4-13)18-8-7-16(26)11-19(18)22(25-21)29-17-9-14(10-17)23(27)28/h3-8,11-12,14,17,26H,9-10H2,1-2H3,(H,27,28)
InChIKeyIGKYWBRWXKPVTJ-UHFFFAOYSA-N
XLogP5.63
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid (CID 156880070) is 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is CC(C)c1nc(OC2CC(C(=O)O)C2)c2cc(O)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
The InChIKey is IGKYWBRWXKPVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-12(2)21-20(13-3-5-15(24)6-4-13)18-8-7-16(26)11-19(18)22(25-21)29-17-9-14(10-17)23(27)28/h3-8,11-12,14,17,26H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid?
3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid has a molecular weight of 411.89 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 156880070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).