(2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid

C22H26FNO4 — CID 117072557

IUPAC(2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1
InChIInChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m1/s1
InChIKeyUSQOVYLRWBOSQC-OAHLLOKOSA-N
MW387.45 g/mol
LogP5.35
Rot. Bonds9

About (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid

(2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid (PubChem CID 117072557) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid
PubChem CID117072557
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name(2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1
InChIInChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m1/s1
InChIKeyUSQOVYLRWBOSQC-OAHLLOKOSA-N
XLogP5.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic 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

(2S)-2-(3-fluoro-4-{3-[(hexylcarbamoyl)oxy]phenyl}phenyl)propanoic acid
CID 117072556
FAAH/COX inhibitor ARN2508
CID 72792469
Cyclohexyl-carbamic acid 3''''-fluoro-biphenyl-3-yl ester
CID 11174440
Cyclohexyl-carbamic acid 4''''-fluoro-biphenyl-3-yl ester
CID 11347517
Cyclohexyl-carbamic acid 4''''-methyl-biphenyl-3-yl ester
CID 11472363
Cyclohexylmethylcarbamic Acid Biphenyl-3-yl Ester
CID 24881675
4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607750
4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607793
2-[4-[3-(Cyclohexylmethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054545
2-[4-[3-(2-Cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054546
2-[3-Fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid
CID 73054548
2-[3-Fluoro-4-[3-(3-phenylpropylcarbamoyloxy)phenyl]phenyl]propanoic acid
CID 73054804

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid (CID 117072557) is (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid is CCCCCCNC(=O)Oc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1.
What is the InChIKey of (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid?
The InChIKey is USQOVYLRWBOSQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid?
(2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid has a molecular weight of 387.45 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 117072557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).