3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid

C29H29NO4 — CID 90738742

IUPAC3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1[nH]ccc1C(=O)c1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C29H29NO4/c31-28(32)15-14-27-26(16-17-30-27)29(33)24-11-10-23-20-25(13-12-22(23)19-24)34-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-13,16-17,19-20,30H,2,5-6,9,14-15,18H2,(H,31,32)
InChIKeyCDZLBQSBFFXWIY-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.21
Rot. Bonds12

About 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid

3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid (PubChem CID 90738742) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid
PubChem CID90738742
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1[nH]ccc1C(=O)c1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C29H29NO4/c31-28(32)15-14-27-26(16-17-30-27)29(33)24-11-10-23-20-25(13-12-22(23)19-24)34-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-13,16-17,19-20,30H,2,5-6,9,14-15,18H2,(H,31,32)
InChIKeyCDZLBQSBFFXWIY-UHFFFAOYSA-N
XLogP6.21
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid (CID 90738742) is 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid is O=C(O)CCc1[nH]ccc1C(=O)c1ccc2cc(OCCCCCc3ccccc3)ccc2c1.
What is the InChIKey of 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is CDZLBQSBFFXWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c31-28(32)15-14-27-26(16-17-30-27)29(33)24-11-10-23-20-25(13-12-22(23)19-24)34-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-13,16-17,19-20,30H,2,5-6,9,14-15,18H2,(H,31,32).
What are the key properties of 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid?
3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 455.55 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(5-phenylpentoxy)naphthalene-2-carbonyl]-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 90738742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).