(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid

C33H34N2O4 — CID 10720814

IUPAC(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid
SMILESO=C(O)/C(CCc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C33H34N2O4/c36-33(37)31(22-15-24-9-3-1-4-10-24)35-39-32(26-12-5-2-6-13-26)27-17-20-29(21-18-27)38-23-28-19-16-25-11-7-8-14-30(25)34-28/h1,3-4,7-11,14,16-21,26,32H,2,5-6,12-13,15,22-23H2,(H,36,37)/b35-31+
InChIKeyKGTNQRZRKHIXEI-JSLDZMDGSA-N
MW522.65 g/mol
LogP7.53
Rot. Bonds11

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

(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid (PubChem CID 10720814) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid
PubChem CID10720814
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid
SMILESO=C(O)/C(CCc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C33H34N2O4/c36-33(37)31(22-15-24-9-3-1-4-10-24)35-39-32(26-12-5-2-6-13-26)27-17-20-29(21-18-27)38-23-28-19-16-25-11-7-8-14-30(25)34-28/h1,3-4,7-11,14,16-21,26,32H,2,5-6,12-13,15,22-23H2,(H,36,37)/b35-31+
InChIKeyKGTNQRZRKHIXEI-JSLDZMDGSA-N
XLogP7.53
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid (CID 10720814) is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid is O=C(O)/C(CCc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid?
The InChIKey is KGTNQRZRKHIXEI-JSLDZMDGSA-N. The full InChI is InChI=1S/C33H34N2O4/c36-33(37)31(22-15-24-9-3-1-4-10-24)35-39-32(26-12-5-2-6-13-26)27-17-20-29(21-18-27)38-23-28-19-16-25-11-7-8-14-30(25)34-28/h1,3-4,7-11,14,16-21,26,32H,2,5-6,12-13,15,22-23H2,(H,36,37)/b35-31+.
What are the key properties of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid?
(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid has a molecular weight of 522.65 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]imino-4-phenylbutanoic acid is sourced from PubChem (CID 10720814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).