(2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid

C28H32N2O5S — CID 10601732

IUPAC(2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid
SMILESO=C(O)/C(CSCCO)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C28H32N2O5S/c31-16-17-36-19-26(28(32)33)30-35-27(21-7-2-1-3-8-21)22-11-14-24(15-12-22)34-18-23-13-10-20-6-4-5-9-25(20)29-23/h4-6,9-15,21,27,31H,1-3,7-8,16-19H2,(H,32,33)/b30-26+
InChIKeyQVQPLWFFKQHUNV-URGPHPNLSA-N
MW508.64 g/mol
LogP5.62
Rot. Bonds12

About (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid

(2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid (PubChem CID 10601732) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid
PubChem CID10601732
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name(2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid
SMILESO=C(O)/C(CSCCO)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C28H32N2O5S/c31-16-17-36-19-26(28(32)33)30-35-27(21-7-2-1-3-8-21)22-11-14-24(15-12-22)34-18-23-13-10-20-6-4-5-9-25(20)29-23/h4-6,9-15,21,27,31H,1-3,7-8,16-19H2,(H,32,33)/b30-26+
InChIKeyQVQPLWFFKQHUNV-URGPHPNLSA-N
XLogP5.62
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid?
The IUPAC name of (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid (CID 10601732) is (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid.
What is the SMILES notation for (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid?
The canonical SMILES for (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid is O=C(O)/C(CSCCO)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1.
What is the InChIKey of (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid?
The InChIKey is QVQPLWFFKQHUNV-URGPHPNLSA-N. The full InChI is InChI=1S/C28H32N2O5S/c31-16-17-36-19-26(28(32)33)30-35-27(21-7-2-1-3-8-21)22-11-14-24(15-12-22)34-18-23-13-10-20-6-4-5-9-25(20)29-23/h4-6,9-15,21,27,31H,1-3,7-8,16-19H2,(H,32,33)/b30-26+.
What are the key properties of (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid?
(2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid has a molecular weight of 508.64 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(2-hydroxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 10601732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).