4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid

C27H34FNO2 — CID 145044331

IUPAC4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid
SMILESCCC/C=C(/c1ccc(/N=C(\CCC(=O)O)C(C)CC)c(C)c1)c1ccc(F)cc1C
InChIInChI=1S/C27H34FNO2/c1-6-8-9-24(23-12-11-22(28)17-19(23)4)21-10-13-26(20(5)16-21)29-25(18(3)7-2)14-15-27(30)31/h9-13,16-18H,6-8,14-15H2,1-5H3,(H,30,31)/b24-9-,29-25+
InChIKeyKWNMUNVULSUYII-WOLZXJHCSA-N
MW423.57 g/mol
LogP7.66
Rot. Bonds10

About 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid

4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid (PubChem CID 145044331) has the molecular formula C27H34FNO2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid.

Molecular Properties

Compound Name4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid
PubChem CID145044331
Molecular FormulaC27H34FNO2
Molecular Weight423.57 g/mol
Exact Mass423.26
IUPAC Name4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid
SMILESCCC/C=C(/c1ccc(/N=C(\CCC(=O)O)C(C)CC)c(C)c1)c1ccc(F)cc1C
InChIInChI=1S/C27H34FNO2/c1-6-8-9-24(23-12-11-22(28)17-19(23)4)21-10-13-26(20(5)16-21)29-25(18(3)7-2)14-15-27(30)31/h9-13,16-18H,6-8,14-15H2,1-5H3,(H,30,31)/b24-9-,29-25+
InChIKeyKWNMUNVULSUYII-WOLZXJHCSA-N
XLogP7.66
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid?
The IUPAC name of 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid (CID 145044331) is 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid.
What is the SMILES notation for 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid?
The canonical SMILES for 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid is CCC/C=C(/c1ccc(/N=C(\CCC(=O)O)C(C)CC)c(C)c1)c1ccc(F)cc1C.
What is the InChIKey of 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid?
The InChIKey is KWNMUNVULSUYII-WOLZXJHCSA-N. The full InChI is InChI=1S/C27H34FNO2/c1-6-8-9-24(23-12-11-22(28)17-19(23)4)21-10-13-26(20(5)16-21)29-25(18(3)7-2)14-15-27(30)31/h9-13,16-18H,6-8,14-15H2,1-5H3,(H,30,31)/b24-9-,29-25+.
What are the key properties of 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid?
4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid has a molecular weight of 423.57 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]imino-5-methylheptanoic acid is sourced from PubChem (CID 145044331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).