3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H41FN2O5 — CID 22229512

IUPAC3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C30H41FN2O5/c1-2-37-28(29(34)35)21-24-14-16-27(17-15-24)38-20-19-33(18-7-6-11-23-9-4-3-5-10-23)30(36)32-26-13-8-12-25(31)22-26/h8,12-17,22-23,28H,2-7,9-11,18-21H2,1H3,(H,32,36)(H,34,35)
InChIKeyYPZCCWUIKBFFDP-UHFFFAOYSA-N
MW528.67 g/mol
LogP6.52
Rot. Bonds15

About 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229512) has the molecular formula C30H41FN2O5 and a molecular weight of 528.67 g/mol. Its IUPAC name is 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22229512
Molecular FormulaC30H41FN2O5
Molecular Weight528.67 g/mol
Exact Mass528.30
IUPAC Name3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C30H41FN2O5/c1-2-37-28(29(34)35)21-24-14-16-27(17-15-24)38-20-19-33(18-7-6-11-23-9-4-3-5-10-23)30(36)32-26-13-8-12-25(31)22-26/h8,12-17,22-23,28H,2-7,9-11,18-21H2,1H3,(H,32,36)(H,34,35)
InChIKeyYPZCCWUIKBFFDP-UHFFFAOYSA-N
XLogP6.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 56.52
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 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229512) is 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC2CCCCC2)C(=O)Nc2cccc(F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is YPZCCWUIKBFFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O5/c1-2-37-28(29(34)35)21-24-14-16-27(17-15-24)38-20-19-33(18-7-6-11-23-9-4-3-5-10-23)30(36)32-26-13-8-12-25(31)22-26/h8,12-17,22-23,28H,2-7,9-11,18-21H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 528.67 g/mol, XLogP of 6.52, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-cyclohexylbutyl-[(3-fluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).