3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid

C25H25NO4 — CID 118726814

IUPAC3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid
SMILESCCCO/N=C(\c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-2-17-29-26-24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)30-23(25(27)28)18-19-9-5-3-6-10-19/h3-16,23H,2,17-18H2,1H3,(H,27,28)/b26-24+
InChIKeyFCICCMFKBFJZJT-SHHOIMCASA-N
MW403.48 g/mol
LogP4.94
Rot. Bonds10

About 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid

3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid (PubChem CID 118726814) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid
PubChem CID118726814
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid
SMILESCCCO/N=C(\c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-2-17-29-26-24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)30-23(25(27)28)18-19-9-5-3-6-10-19/h3-16,23H,2,17-18H2,1H3,(H,27,28)/b26-24+
InChIKeyFCICCMFKBFJZJT-SHHOIMCASA-N
XLogP4.94
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid?
The IUPAC name of 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid (CID 118726814) is 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid?
The canonical SMILES for 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid is CCCO/N=C(\c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid?
The InChIKey is FCICCMFKBFJZJT-SHHOIMCASA-N. The full InChI is InChI=1S/C25H25NO4/c1-2-17-29-26-24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)30-23(25(27)28)18-19-9-5-3-6-10-19/h3-16,23H,2,17-18H2,1H3,(H,27,28)/b26-24+.
What are the key properties of 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid?
3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[(E)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid is sourced from PubChem (CID 118726814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).