[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid

C23H31NO3 — CID 23451789

IUPAC[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid
SMILESCCCCCc1cccc(Oc2ccc(NC(=O)O)cc2CCCCC)c1
InChIInChI=1S/C23H31NO3/c1-3-5-7-10-18-11-9-13-21(16-18)27-22-15-14-20(24-23(25)26)17-19(22)12-8-6-4-2/h9,11,13-17,24H,3-8,10,12H2,1-2H3,(H,25,26)
InChIKeyXWHZMGPMBXPLEB-UHFFFAOYSA-N
MW369.51 g/mol
LogP7.03
Rot. Bonds11

About [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid

[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid (PubChem CID 23451789) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid
PubChem CID23451789
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid
SMILESCCCCCc1cccc(Oc2ccc(NC(=O)O)cc2CCCCC)c1
InChIInChI=1S/C23H31NO3/c1-3-5-7-10-18-11-9-13-21(16-18)27-22-15-14-20(24-23(25)26)17-19(22)12-8-6-4-2/h9,11,13-17,24H,3-8,10,12H2,1-2H3,(H,25,26)
InChIKeyXWHZMGPMBXPLEB-UHFFFAOYSA-N
XLogP7.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-2-(3-pentylphenoxy)benzene
CID 58062192
ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate
CID 57214149
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
CID 71318976
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298

Frequently Asked Questions

What is the IUPAC name of [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid?
The IUPAC name of [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid (CID 23451789) is [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid.
What is the SMILES notation for [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid?
The canonical SMILES for [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid is CCCCCc1cccc(Oc2ccc(NC(=O)O)cc2CCCCC)c1.
What is the InChIKey of [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid?
The InChIKey is XWHZMGPMBXPLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-5-7-10-18-11-9-13-21(16-18)27-22-15-14-20(24-23(25)26)17-19(22)12-8-6-4-2/h9,11,13-17,24H,3-8,10,12H2,1-2H3,(H,25,26).
What are the key properties of [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid?
[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid has a molecular weight of 369.51 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid is sourced from PubChem (CID 23451789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).