(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid

C17H23NO4 — CID 126021311

IUPAC(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/C2CCCCC2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C17H23NO4/c1-12(17(19)20)22-15-9-8-13(10-16(15)21-2)11-18-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,19,20)/b18-11+/t12-/m0/s1
InChIKeyYGBTYNIVIUKIKI-HWQJWEFDSA-N
MW305.37 g/mol
LogP3.30
Rot. Bonds6

About (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid (PubChem CID 126021311) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
PubChem CID126021311
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/C2CCCCC2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C17H23NO4/c1-12(17(19)20)22-15-9-8-13(10-16(15)21-2)11-18-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,19,20)/b18-11+/t12-/m0/s1
InChIKeyYGBTYNIVIUKIKI-HWQJWEFDSA-N
XLogP3.30
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126406306
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126016677
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126019714
(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126019087
(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126023268
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726
(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55587895
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
CID 55189911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid (CID 126021311) is (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid is COc1cc(/C=N/C2CCCCC2)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid?
The InChIKey is YGBTYNIVIUKIKI-HWQJWEFDSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(17(19)20)22-15-9-8-13(10-16(15)21-2)11-18-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,19,20)/b18-11+/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126021311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).