2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid

C37H39FN2O2 — CID 67336877

IUPAC2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc(NCCCC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C37H39FN2O2/c38-33-19-16-30(17-20-33)31-18-21-34(37(41)42)32(25-31)15-13-28-14-22-35(39-23-7-12-27-8-3-1-4-9-27)36(24-28)40-26-29-10-5-2-6-11-29/h2,5-6,10-11,13-22,24-25,27,39-40H,1,3-4,7-9,12,23,26H2,(H,41,42)/b15-13+
InChIKeyNJNUOGUARFYCHU-FYWRMAATSA-N
MW562.73 g/mol
LogP9.75
Rot. Bonds12

About 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid

2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid (PubChem CID 67336877) has the molecular formula C37H39FN2O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
PubChem CID67336877
Molecular FormulaC37H39FN2O2
Molecular Weight562.73 g/mol
Exact Mass562.30
IUPAC Name2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc(NCCCC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C37H39FN2O2/c38-33-19-16-30(17-20-33)31-18-21-34(37(41)42)32(25-31)15-13-28-14-22-35(39-23-7-12-27-8-3-1-4-9-27)36(24-28)40-26-29-10-5-2-6-11-29/h2,5-6,10-11,13-22,24-25,27,39-40H,1,3-4,7-9,12,23,26H2,(H,41,42)/b15-13+
InChIKeyNJNUOGUARFYCHU-FYWRMAATSA-N
XLogP9.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The IUPAC name of 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid (CID 67336877) is 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1/C=C/c1ccc(NCCCC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The InChIKey is NJNUOGUARFYCHU-FYWRMAATSA-N. The full InChI is InChI=1S/C37H39FN2O2/c38-33-19-16-30(17-20-33)31-18-21-34(37(41)42)32(25-31)15-13-28-14-22-35(39-23-7-12-27-8-3-1-4-9-27)36(24-28)40-26-29-10-5-2-6-11-29/h2,5-6,10-11,13-22,24-25,27,39-40H,1,3-4,7-9,12,23,26H2,(H,41,42)/b15-13+.
What are the key properties of 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid has a molecular weight of 562.73 g/mol, XLogP of 9.75, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 67336877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).