2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid

C28H38ClNO4 — CID 46878787

IUPAC2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C28H38ClNO4/c1-4-5-6-7-8-9-10-11-12-21-33-30-26(22-13-17-24(29)18-14-22)23-15-19-25(20-16-23)34-28(2,3)27(31)32/h13-20H,4-12,21H2,1-3H3,(H,31,32)/b30-26-
InChIKeyCMIKLUHYLOUCAS-BXVZCJGGSA-N
MW488.07 g/mol
LogP7.88
Rot. Bonds16

About 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid

2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid (PubChem CID 46878787) has the molecular formula C28H38ClNO4 and a molecular weight of 488.07 g/mol. Its IUPAC name is 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
PubChem CID46878787
Molecular FormulaC28H38ClNO4
Molecular Weight488.07 g/mol
Exact Mass487.25
IUPAC Name2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C28H38ClNO4/c1-4-5-6-7-8-9-10-11-12-21-33-30-26(22-13-17-24(29)18-14-22)23-15-19-25(20-16-23)34-28(2,3)27(31)32/h13-20H,4-12,21H2,1-3H3,(H,31,32)/b30-26-
InChIKeyCMIKLUHYLOUCAS-BXVZCJGGSA-N
XLogP7.88
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.07
LogP ≤ 57.88
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid (CID 46878787) is 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid is CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CMIKLUHYLOUCAS-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H38ClNO4/c1-4-5-6-7-8-9-10-11-12-21-33-30-26(22-13-17-24(29)18-14-22)23-15-19-25(20-16-23)34-28(2,3)27(31)32/h13-20H,4-12,21H2,1-3H3,(H,31,32)/b30-26-.
What are the key properties of 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 488.07 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 46878787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).