6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid

C29H33NO5 — CID 86281299

IUPAC6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CCCC1
InChIInChI=1S/C29H33NO5/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32)
InChIKeyACPRTHSTODRCJL-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.56
Rot. Bonds12

About 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 86281299) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID86281299
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CCCC1
InChIInChI=1S/C29H33NO5/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32)
InChIKeyACPRTHSTODRCJL-UHFFFAOYSA-N
XLogP6.56
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 86281299) is 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CCCC1.
What is the InChIKey of 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is ACPRTHSTODRCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c31-28(32)14-2-1-7-19-34-27-12-6-3-9-24(27)21-30(25-10-4-5-11-25)29(33)23-17-15-22(16-18-23)26-13-8-20-35-26/h3,6,8-9,12-13,15-18,20,25H,1-2,4-5,7,10-11,14,19,21H2,(H,31,32).
What are the key properties of 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 475.59 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 86281299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).