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

C32H32N2O5 — CID 10577992

IUPAC(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)/C(Cc1ccc(O)cc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C32H32N2O5/c35-27-16-10-22(11-17-27)20-30(32(36)37)34-39-31(24-7-2-1-3-8-24)25-13-18-28(19-14-25)38-21-26-15-12-23-6-4-5-9-29(23)33-26/h4-6,9-19,24,31,35H,1-3,7-8,20-21H2,(H,36,37)/b34-30+
InChIKeyQDYSCDCWZYTXRY-VBMGMRCRSA-N
MW524.62 g/mol
LogP6.84
Rot. Bonds10

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

(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 10577992) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid
PubChem CID10577992
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)/C(Cc1ccc(O)cc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C32H32N2O5/c35-27-16-10-22(11-17-27)20-30(32(36)37)34-39-31(24-7-2-1-3-8-24)25-13-18-28(19-14-25)38-21-26-15-12-23-6-4-5-9-29(23)33-26/h4-6,9-19,24,31,35H,1-3,7-8,20-21H2,(H,36,37)/b34-30+
InChIKeyQDYSCDCWZYTXRY-VBMGMRCRSA-N
XLogP6.84
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.84
H-Bond Donors ≤ 52
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-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid (CID 10577992) is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid is O=C(O)/C(Cc1ccc(O)cc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QDYSCDCWZYTXRY-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H32N2O5/c35-27-16-10-22(11-17-27)20-30(32(36)37)34-39-31(24-7-2-1-3-8-24)25-13-18-28(19-14-25)38-21-26-15-12-23-6-4-5-9-29(23)33-26/h4-6,9-19,24,31,35H,1-3,7-8,20-21H2,(H,36,37)/b34-30+.
What are the key properties of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid?
(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 524.62 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 10577992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).