2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C36H39FN2O7 — CID 22229520

IUPAC2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H39FN2O7/c1-2-43-34(35(40)41)26-27-10-16-30(17-11-27)45-25-23-39(22-6-7-24-44-31-18-12-28(37)13-19-31)36(42)38-29-14-20-33(21-15-29)46-32-8-4-3-5-9-32/h3-5,8-21,34H,2,6-7,22-26H2,1H3,(H,38,42)(H,40,41)
InChIKeyVSXSWKGQQTTXID-UHFFFAOYSA-N
MW630.71 g/mol
LogP7.42
Rot. Bonds18

About 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229520) has the molecular formula C36H39FN2O7 and a molecular weight of 630.71 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
PubChem CID22229520
Molecular FormulaC36H39FN2O7
Molecular Weight630.71 g/mol
Exact Mass630.27
IUPAC Name2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C36H39FN2O7/c1-2-43-34(35(40)41)26-27-10-16-30(17-11-27)45-25-23-39(22-6-7-24-44-31-18-12-28(37)13-19-31)36(42)38-29-14-20-33(21-15-29)46-32-8-4-3-5-9-32/h3-5,8-21,34H,2,6-7,22-26H2,1H3,(H,38,42)(H,40,41)
InChIKeyVSXSWKGQQTTXID-UHFFFAOYSA-N
XLogP7.42
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22229520) is 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2ccc(F)cc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is VSXSWKGQQTTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O7/c1-2-43-34(35(40)41)26-27-10-16-30(17-11-27)45-25-23-39(22-6-7-24-44-31-18-12-28(37)13-19-31)36(42)38-29-14-20-33(21-15-29)46-32-8-4-3-5-9-32/h3-5,8-21,34H,2,6-7,22-26H2,1H3,(H,38,42)(H,40,41).
What are the key properties of 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 630.71 g/mol, XLogP of 7.42, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).