(2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid

C26H27ClN2O4 — CID 10600308

IUPAC(2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)O
InChIInChI=1S/C26H27ClN2O4/c1-17(26(30)31)29-33-25(19-8-3-2-4-9-19)20-12-14-24(22(27)15-20)32-16-21-13-11-18-7-5-6-10-23(18)28-21/h5-7,10-15,19,25H,2-4,8-9,16H2,1H3,(H,30,31)/b29-17+
InChIKeyLIOCFGXOSSASLZ-STBIYBPSSA-N
MW466.97 g/mol
LogP6.57
Rot. Bonds8

About (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid

(2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid (PubChem CID 10600308) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid
PubChem CID10600308
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name(2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)O
InChIInChI=1S/C26H27ClN2O4/c1-17(26(30)31)29-33-25(19-8-3-2-4-9-19)20-12-14-24(22(27)15-20)32-16-21-13-11-18-7-5-6-10-23(18)28-21/h5-7,10-15,19,25H,2-4,8-9,16H2,1H3,(H,30,31)/b29-17+
InChIKeyLIOCFGXOSSASLZ-STBIYBPSSA-N
XLogP6.57
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid (CID 10600308) is (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The InChIKey is LIOCFGXOSSASLZ-STBIYBPSSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-17(26(30)31)29-33-25(19-8-3-2-4-9-19)20-12-14-24(22(27)15-20)32-16-21-13-11-18-7-5-6-10-23(18)28-21/h5-7,10-15,19,25H,2-4,8-9,16H2,1H3,(H,30,31)/b29-17+.
What are the key properties of (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
(2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid has a molecular weight of 466.97 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid is sourced from PubChem (CID 10600308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).