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

C31H31NO5 — CID 90891528

IUPAC3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2CCCC2)c(-c2ccc3ccc(C4(C(=O)CO)C=CC=N4)cc3c2)c1
InChIInChI=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)
InChIKeyXVLXFXASDKNIKD-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.49
Rot. Bonds10

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 Name3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid
PubChem CID90891528
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Name3-[4-(cyclopentylmethoxy)-3-[7-[2-(2-hydroxyacetyl)pyrrol-2-yl]naphthalen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2CCCC2)c(-c2ccc3ccc(C4(C(=O)CO)C=CC=N4)cc3c2)c1
InChIInChI=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)
InChIKeyXVLXFXASDKNIKD-UHFFFAOYSA-N
XLogP5.49
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).