3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid

C31H31NO5 — CID 90891528

About 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid

3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid (PubChem CID 90891528) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid
• PubChem CID: 90891528
• Molecular Formula: C31H31NO5
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.22
• IUPAC Name: 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(OCC2CCCC2)c(-c2ccc3ccc(C4(C(=O)CO)C=CC=N4)cc3c2)c1
• InChI: InChI=1S/C31H31NO5/c33-19-29(34)31(14-3-15-32-31)26-11-10-23-8-9-24(17-25(23)18-26)27-16-21(7-13-30(35)36)6-12-28(27)37-20-22-4-1-2-5-22/h3,6,8-12,14-18,22,33H,1-2,4-5,7,13,19-20H2,(H,35,36)
• InChIKey: XVLXFXASDKNIKD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid?

The IUPAC name of 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid (CID 90891528) is 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2CCCC2)c(-c2ccc3ccc(C4(C(=O)CO)C=CC=N4)cc3c2)c1.

What is the InChIKey of 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid?

The InChIKey is XVLXFXASDKNIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c33-19-29(34)31(14-3-15-32-31)26-11-10-23-8-9-24(17-25(23)18-26)27-16-21(7-13-30(35)36)6-12-28(27)37-20-22-4-1-2-5-22/h3,6,8-12,14-18,22,33H,1-2,4-5,7,13,19-20H2,(H,35,36).

What are the key properties of 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid?

3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid has a molecular weight of 497.59 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 90891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).