4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

C27H31NO5 — CID 161083537

IUPAC4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(CCCNC(=O)C1CC1c1ccccc1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H31NO5/c29-25(7-4-16-28-26(30)24-17-23(24)18-5-2-1-3-6-18)19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)27(31)32/h1-3,5-6,8-9,12-13,20,22-24H,4,7,10-11,14-17H2,(H,28,30)(H,31,32)
InChIKeyUGFGRAUYTKXYOK-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.59
Rot. Bonds10

About 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 161083537) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID161083537
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(CCCNC(=O)C1CC1c1ccccc1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H31NO5/c29-25(7-4-16-28-26(30)24-17-23(24)18-5-2-1-3-6-18)19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)27(31)32/h1-3,5-6,8-9,12-13,20,22-24H,4,7,10-11,14-17H2,(H,28,30)(H,31,32)
InChIKeyUGFGRAUYTKXYOK-UHFFFAOYSA-N
XLogP4.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
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 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 161083537) is 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(CCCNC(=O)C1CC1c1ccccc1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is UGFGRAUYTKXYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c29-25(7-4-16-28-26(30)24-17-23(24)18-5-2-1-3-6-18)19-8-12-21(13-9-19)33-22-14-10-20(11-15-22)27(31)32/h1-3,5-6,8-9,12-13,20,22-24H,4,7,10-11,14-17H2,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161083537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).