5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid

C17H16ClNO4 — CID 20648118

IUPAC5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid
SMILESCC(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4/c1-10(2)16(20)19-12-4-6-13(7-5-12)23-15-8-3-11(18)9-14(15)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyUJRSVKBENCSTEH-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.43
Rot. Bonds5

About 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid

5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid (PubChem CID 20648118) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid
PubChem CID20648118
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid
SMILESCC(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4/c1-10(2)16(20)19-12-4-6-13(7-5-12)23-15-8-3-11(18)9-14(15)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyUJRSVKBENCSTEH-UHFFFAOYSA-N
XLogP4.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(4-iodophenoxy)benzoic acid
CID 63459076
5-chloro-2-(4-chloro-3-ethylphenoxy)benzoic acid
CID 63460743
N-[4-[2-(4-chlorophenoxy)propanoylamino]phenyl]-2-methylpropanamide
CID 17187935
2-(4-chloro-2-methylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 3624899
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
N-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-2-methylpropanamide
CID 86996582
(2R)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217628
(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217627
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
5-chloro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 63460702
dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321663
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid (CID 20648118) is 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid is CC(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid?
The InChIKey is UJRSVKBENCSTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10(2)16(20)19-12-4-6-13(7-5-12)23-15-8-3-11(18)9-14(15)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid?
5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid has a molecular weight of 333.77 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid is sourced from PubChem (CID 20648118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).