3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid

C22H23ClN2O3 — CID 146423480

IUPAC3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(-c2c(C)noc2C)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN2O3/c1-4-15(12-21(26)27)16-5-10-19(22-13(2)25-28-14(22)3)20(11-16)24-18-8-6-17(23)7-9-18/h5-11,15,24H,4,12H2,1-3H3,(H,26,27)
InChIKeyXGTYEKWAEILHJE-UHFFFAOYSA-N
MW398.89 g/mol
LogP6.32
Rot. Bonds7

About 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid

3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid (PubChem CID 146423480) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
PubChem CID146423480
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(-c2c(C)noc2C)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN2O3/c1-4-15(12-21(26)27)16-5-10-19(22-13(2)25-28-14(22)3)20(11-16)24-18-8-6-17(23)7-9-18/h5-11,15,24H,4,12H2,1-3H3,(H,26,27)
InChIKeyXGTYEKWAEILHJE-UHFFFAOYSA-N
XLogP6.32
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxyphenyl]pentanoic acid
CID 66693572
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423410
(3R)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423409
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
CID 122586676
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
CID 130297688
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid?
The IUPAC name of 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid (CID 146423480) is 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid?
The canonical SMILES for 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(-c2c(C)noc2C)c(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid?
The InChIKey is XGTYEKWAEILHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-4-15(12-21(26)27)16-5-10-19(22-13(2)25-28-14(22)3)20(11-16)24-18-8-6-17(23)7-9-18/h5-11,15,24H,4,12H2,1-3H3,(H,26,27).
What are the key properties of 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid?
3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid has a molecular weight of 398.89 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid is sourced from PubChem (CID 146423480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).