4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C27H27ClN2O6 — CID 123768552

About 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 123768552) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 123768552
• Molecular Formula: C27H27ClN2O6
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.16
• IUPAC Name: 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(O)ccc(Cl)c12
• InChI: InChI=1S/C27H27ClN2O6/c1-2-35-23-14-17(13-20-22(31)8-7-21(28)24(20)23)15-29-11-9-27(10-12-29)16-30(26(34)36-27)19-5-3-18(4-6-19)25(32)33/h3-8,13-14,31H,2,9-12,15-16H2,1H3,(H,32,33)
• InChIKey: ATHUJCFJYCSOJA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 123768552) is 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c(O)ccc(Cl)c12.

What is the InChIKey of 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is ATHUJCFJYCSOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-2-35-23-14-17(13-20-22(31)8-7-21(28)24(20)23)15-29-11-9-27(10-12-29)16-30(26(34)36-27)19-5-3-18(4-6-19)25(32)33/h3-8,13-14,31H,2,9-12,15-16H2,1H3,(H,32,33).

What are the key properties of 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 510.97 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 123768552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).