(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

C19H18ClNO6 — CID 126025109

IUPAC(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOC(=O)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)cc1Cl
InChIInChI=1S/C19H18ClNO6/c1-11(18(22)23)27-16-7-4-12(8-17(16)25-2)10-21-13-5-6-14(15(20)9-13)19(24)26-3/h4-11H,1-3H3,(H,22,23)/b21-10+/t11-/m0/s1
InChIKeyHQPTXXIYQBAZHV-JYQBEENSSA-N
MW391.81 g/mol
LogP3.74
Rot. Bonds7

About (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126025109) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126025109
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Name(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOC(=O)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)cc1Cl
InChIInChI=1S/C19H18ClNO6/c1-11(18(22)23)27-16-7-4-12(8-17(16)25-2)10-21-13-5-6-14(15(20)9-13)19(24)26-3/h4-11H,1-3H3,(H,22,23)/b21-10+/t11-/m0/s1
InChIKeyHQPTXXIYQBAZHV-JYQBEENSSA-N
XLogP3.74
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126016677
2-[4-[(3,4-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 1018512
(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126019087
(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
CID 126021311
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914
2,4-dichloro-N-[3-[(3-chloro-4-methoxyphenyl)iminomethyl]phenyl]benzamide
CID 4027526
(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126023268
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126019714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126025109) is (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is COC(=O)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)cc1Cl.
What is the InChIKey of (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is HQPTXXIYQBAZHV-JYQBEENSSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-11(18(22)23)27-16-7-4-12(8-17(16)25-2)10-21-13-5-6-14(15(20)9-13)19(24)26-3/h4-11H,1-3H3,(H,22,23)/b21-10+/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 391.81 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126025109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).