2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid

C19H18ClNO5 — CID 18614115

IUPAC2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c2c1CCCC2
InChIInChI=1S/C19H18ClNO5/c1-10-8-11(21-18(23)19(24)25)9-14(20)17(10)26-16-7-6-15(22)12-4-2-3-5-13(12)16/h6-9,22H,2-5H2,1H3,(H,21,23)(H,24,25)
InChIKeyGGGVXTPQMDSBBA-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.05
Rot. Bonds3

About 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid

2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid (PubChem CID 18614115) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
PubChem CID18614115
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c2c1CCCC2
InChIInChI=1S/C19H18ClNO5/c1-10-8-11(21-18(23)19(24)25)9-14(20)17(10)26-16-7-6-15(22)12-4-2-3-5-13(12)16/h6-9,22H,2-5H2,1H3,(H,21,23)(H,24,25)
InChIKeyGGGVXTPQMDSBBA-UHFFFAOYSA-N
XLogP4.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-6-methylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 141027215
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
CID 18614122
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 58885615
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 70115185
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid (CID 18614115) is 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c2c1CCCC2.
What is the InChIKey of 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid?
The InChIKey is GGGVXTPQMDSBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5/c1-10-8-11(21-18(23)19(24)25)9-14(20)17(10)26-16-7-6-15(22)12-4-2-3-5-13(12)16/h6-9,22H,2-5H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid?
2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid has a molecular weight of 375.81 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).