5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid

C18H16ClNO6 — CID 126238876

IUPAC5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
SMILESCOc1cccc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H16ClNO6/c1-10(17(21)22)26-16-11(4-3-5-15(16)25-2)9-20-12-6-7-14(19)13(8-12)18(23)24/h3-10H,1-2H3,(H,21,22)(H,23,24)/b20-9+/t10-/m0/s1
InChIKeyBHIWHYIFGZTKAO-YPZZKDGISA-N
MW377.78 g/mol
LogP3.65
Rot. Bonds7

About 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid

5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid (PubChem CID 126238876) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
PubChem CID126238876
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
SMILESCOc1cccc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H16ClNO6/c1-10(17(21)22)26-16-11(4-3-5-15(16)25-2)9-20-12-6-7-14(19)13(8-12)18(23)24/h3-10H,1-2H3,(H,21,22)(H,23,24)/b20-9+/t10-/m0/s1
InChIKeyBHIWHYIFGZTKAO-YPZZKDGISA-N
XLogP3.65
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126247853
(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126236940
(2R)-2-[2-methoxy-6-[(2-methoxyphenyl)iminomethyl]phenoxy]propanoic acid
CID 126243355
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
(2R)-2-[2-[(2,4-difluorophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126247832
(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126245097
N-(3-chloro-4-fluorophenyl)-1-(3-methoxy-2-propan-2-yloxyphenyl)methanimine
CID 126021996
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
CID 126091921
(2S)-2-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126236865
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid (CID 126238876) is 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid is COc1cccc(/C=N/c2ccc(Cl)c(C(=O)O)c2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid?
The InChIKey is BHIWHYIFGZTKAO-YPZZKDGISA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-10(17(21)22)26-16-11(4-3-5-15(16)25-2)9-20-12-6-7-14(19)13(8-12)18(23)24/h3-10H,1-2H3,(H,21,22)(H,23,24)/b20-9+/t10-/m0/s1.
What are the key properties of 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid?
5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid has a molecular weight of 377.78 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid is sourced from PubChem (CID 126238876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).