3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid

C22H22N2O2 — CID 176544327

IUPAC3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1N=C=Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H22N2O2/c25-22(26)15-12-19-8-4-5-9-21(19)24-16-23-20-13-10-18(11-14-20)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7H2,(H,25,26)
InChIKeyWWQXHYVXHFVMNL-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.97
Rot. Bonds5

About 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid

3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid (PubChem CID 176544327) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid
PubChem CID176544327
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1N=C=Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H22N2O2/c25-22(26)15-12-19-8-4-5-9-21(19)24-16-23-20-13-10-18(11-14-20)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7H2,(H,25,26)
InChIKeyWWQXHYVXHFVMNL-UHFFFAOYSA-N
XLogP5.97
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 4749941
N-(4-cyclohexylphenyl)benzamide
CID 10333838
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
1-cyclobutyl-4-isocyanatobenzene
CID 83914665
methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
CID 90028431
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
CID 159076923
CID 159076923
tris(4-cyclohexylphenyl)-phenacylphosphanium
CID 139734395
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-4-(4-cyclohexylphenyl)but-3-en-2-one
CID 124662300

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid (CID 176544327) is 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1N=C=Nc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid?
The InChIKey is WWQXHYVXHFVMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22(26)15-12-19-8-4-5-9-21(19)24-16-23-20-13-10-18(11-14-20)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7H2,(H,25,26).
What are the key properties of 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid?
3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 176544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).