(2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid

C32H38N2O4S — CID 10554606

IUPAC(2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1SC1CCCCC1)C1CCCCC1)C(=O)O
InChIInChI=1S/C32H38N2O4S/c1-22(32(35)36)34-38-31(24-11-4-2-5-12-24)28-19-18-26(20-30(28)39-27-13-6-3-7-14-27)37-21-25-17-16-23-10-8-9-15-29(23)33-25/h8-10,15-20,24,27,31H,2-7,11-14,21H2,1H3,(H,35,36)/b34-22+
InChIKeyJYUFFZCYUHTSJO-PPOKSSTKSA-N
MW546.73 g/mol
LogP8.34
Rot. Bonds10

About (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid

(2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (PubChem CID 10554606) has the molecular formula C32H38N2O4S and a molecular weight of 546.73 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
PubChem CID10554606
Molecular FormulaC32H38N2O4S
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC Name(2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1SC1CCCCC1)C1CCCCC1)C(=O)O
InChIInChI=1S/C32H38N2O4S/c1-22(32(35)36)34-38-31(24-11-4-2-5-12-24)28-19-18-26(20-30(28)39-27-13-6-3-7-14-27)37-21-25-17-16-23-10-8-9-15-29(23)33-25/h8-10,15-20,24,27,31H,2-7,11-14,21H2,1H3,(H,35,36)/b34-22+
InChIKeyJYUFFZCYUHTSJO-PPOKSSTKSA-N
XLogP8.34
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (CID 10554606) is (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1SC1CCCCC1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The InChIKey is JYUFFZCYUHTSJO-PPOKSSTKSA-N. The full InChI is InChI=1S/C32H38N2O4S/c1-22(32(35)36)34-38-31(24-11-4-2-5-12-24)28-19-18-26(20-30(28)39-27-13-6-3-7-14-27)37-21-25-17-16-23-10-8-9-15-29(23)33-25/h8-10,15-20,24,27,31H,2-7,11-14,21H2,1H3,(H,35,36)/b34-22+.
What are the key properties of (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid has a molecular weight of 546.73 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[2-cyclohexylsulfanyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10554606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).