(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid

C27H30N2O4 — CID 10647043

IUPAC(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(C)c1)C1CCCCC1)C(=O)O
InChIInChI=1S/C27H30N2O4/c1-18-16-22(26(21-9-4-3-5-10-21)33-29-19(2)27(30)31)13-15-25(18)32-17-23-14-12-20-8-6-7-11-24(20)28-23/h6-8,11-16,21,26H,3-5,9-10,17H2,1-2H3,(H,30,31)/b29-19+
InChIKeyZBZNIKTVTHQJBU-VUTHCHCSSA-N
MW446.55 g/mol
LogP6.22
Rot. Bonds8

About (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid

(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (PubChem CID 10647043) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
PubChem CID10647043
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(C)c1)C1CCCCC1)C(=O)O
InChIInChI=1S/C27H30N2O4/c1-18-16-22(26(21-9-4-3-5-10-21)33-29-19(2)27(30)31)13-15-25(18)32-17-23-14-12-20-8-6-7-11-24(20)28-23/h6-8,11-16,21,26H,3-5,9-10,17H2,1-2H3,(H,30,31)/b29-19+
InChIKeyZBZNIKTVTHQJBU-VUTHCHCSSA-N
XLogP6.22
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.22
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-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (CID 10647043) is (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(C)c1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The InChIKey is ZBZNIKTVTHQJBU-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-18-16-22(26(21-9-4-3-5-10-21)33-29-19(2)27(30)31)13-15-25(18)32-17-23-14-12-20-8-6-7-11-24(20)28-23/h6-8,11-16,21,26H,3-5,9-10,17H2,1-2H3,(H,30,31)/b29-19+.
What are the key properties of (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid has a molecular weight of 446.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10647043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).