5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid

C18H18ClNO5 — CID 28676419

IUPAC5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc(C(=O)O)c1O
InChIInChI=1S/C18H18ClNO5/c1-9-5-13(6-10(2)16(9)19)25-8-15(21)20-12-4-11(3)17(22)14(7-12)18(23)24/h4-7,22H,8H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyGLXWTDPWIZXAQK-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.69
Rot. Bonds5

About 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid

5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid (PubChem CID 28676419) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
PubChem CID28676419
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc(C(=O)O)c1O
InChIInChI=1S/C18H18ClNO5/c1-9-5-13(6-10(2)16(9)19)25-8-15(21)20-12-4-11(3)17(22)14(7-12)18(23)24/h4-7,22H,8H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyGLXWTDPWIZXAQK-UHFFFAOYSA-N
XLogP3.69
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-(3,5-dibromo-4-hydroxyphenyl)acetamide
CID 5119773
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28675965
5-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28676599
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 873694
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958111
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
N-(3-acetamido-4-methylphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 54777100
N-(4-bromo-2,6-dimethylphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 2294565
methyl 2-[4-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]acetate
CID 17296544
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 112979011

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid (CID 28676419) is 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid is Cc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc(C(=O)O)c1O.
What is the InChIKey of 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is GLXWTDPWIZXAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-9-5-13(6-10(2)16(9)19)25-8-15(21)20-12-4-11(3)17(22)14(7-12)18(23)24/h4-7,22H,8H2,1-3H3,(H,20,21)(H,23,24).
What are the key properties of 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid?
5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 363.80 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 28676419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).