(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid

C26H28N2O4 — CID 10765188

IUPAC(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
InChIInChI=1S/C26H28N2O4/c29-25(30)17-27-32-26(20-8-3-1-2-4-9-20)21-12-15-23(16-13-21)31-18-22-14-11-19-7-5-6-10-24(19)28-22/h5-7,10-17,20,26H,1-4,8-9,18H2,(H,29,30)/b27-17+
InChIKeySCTIXAMIFVCHIB-WPWMEQJKSA-N
MW432.52 g/mol
LogP5.91
Rot. Bonds8

About (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid

(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (PubChem CID 10765188) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
PubChem CID10765188
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
InChIInChI=1S/C26H28N2O4/c29-25(30)17-27-32-26(20-8-3-1-2-4-9-20)21-12-15-23(16-13-21)31-18-22-14-11-19-7-5-6-10-24(19)28-22/h5-7,10-17,20,26H,1-4,8-9,18H2,(H,29,30)/b27-17+
InChIKeySCTIXAMIFVCHIB-WPWMEQJKSA-N
XLogP5.91
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.91
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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Related Compounds

(2E)-2-[cyclohexyl-[4-(quinoxalin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
CID 10788213
(2E)-2-[cyclohexyl-(4-quinolin-2-ylphenyl)methoxy]iminoacetic acid
CID 10620314
2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid
CID 54320479
O-[2-cyclohexyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]hydroxylamine
CID 10619562
acetyl-aminooxy-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methyl]-hydroxyazanium
CID 173332529
methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 161335113
methyl N-[2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]-N-methylcarbamate
CID 67719075
2-[cyclopentyl-[4-(quinolin-2-ylmethoxy)phenyl]methyl]oxaziridine-3-carbaldehyde
CID 57218822
2-cycloheptyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 19737370
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
2-[3-(methanesulfonamido)cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
CID 67704199
2-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 67739403

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (CID 10765188) is (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1.
What is the InChIKey of (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The InChIKey is SCTIXAMIFVCHIB-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H28N2O4/c29-25(30)17-27-32-26(20-8-3-1-2-4-9-20)21-12-15-23(16-13-21)31-18-22-14-11-19-7-5-6-10-24(19)28-22/h5-7,10-17,20,26H,1-4,8-9,18H2,(H,29,30)/b27-17+.
What are the key properties of (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid has a molecular weight of 432.52 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is sourced from PubChem (CID 10765188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).