2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid

C26H33FN2O4 — CID 171563111

IUPAC2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid
SMILES[H]/N=C(/CCC(C)(F)c1cccc(-c2ccc(OCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CC
InChIInChI=1S/C26H33FN2O4/c1-5-24(30)29(6-2)23(28)13-14-26(4,27)21-10-8-9-18(16-21)19-11-12-22(33-7-3)20(15-19)17-25(31)32/h8-12,15-16,28H,5-7,13-14,17H2,1-4H3,(H,31,32)/b28-23-
InChIKeyWSNXHNOASPTARV-NFFVHWSESA-N
MW456.56 g/mol
LogP5.58
Rot. Bonds11

About 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid

2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid (PubChem CID 171563111) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid
PubChem CID171563111
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid
SMILES[H]/N=C(/CCC(C)(F)c1cccc(-c2ccc(OCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CC
InChIInChI=1S/C26H33FN2O4/c1-5-24(30)29(6-2)23(28)13-14-26(4,27)21-10-8-9-18(16-21)19-11-12-22(33-7-3)20(15-19)17-25(31)32/h8-12,15-16,28H,5-7,13-14,17H2,1-4H3,(H,31,32)/b28-23-
InChIKeyWSNXHNOASPTARV-NFFVHWSESA-N
XLogP5.58
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid (CID 171563111) is 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid is [H]/N=C(/CCC(C)(F)c1cccc(-c2ccc(OCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CC.
What is the InChIKey of 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is WSNXHNOASPTARV-NFFVHWSESA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-5-24(30)29(6-2)23(28)13-14-26(4,27)21-10-8-9-18(16-21)19-11-12-22(33-7-3)20(15-19)17-25(31)32/h8-12,15-16,28H,5-7,13-14,17H2,1-4H3,(H,31,32)/b28-23-.
What are the key properties of 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid?
2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 456.56 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 171563111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).