4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid

C18H16N2O4 — CID 3530071

IUPAC4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
SMILESCc1ccc2oc(-c3ccccc3NC(=O)CCC(=O)O)nc2c1
InChIInChI=1S/C18H16N2O4/c1-11-6-7-15-14(10-11)20-18(24-15)12-4-2-3-5-13(12)19-16(21)8-9-17(22)23/h2-7,10H,8-9H2,1H3,(H,19,21)(H,22,23)
InChIKeyHMMXYPAQKAVOIP-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.61
Rot. Bonds5

About 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid

4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid (PubChem CID 3530071) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
PubChem CID3530071
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
SMILESCc1ccc2oc(-c3ccccc3NC(=O)CCC(=O)O)nc2c1
InChIInChI=1S/C18H16N2O4/c1-11-6-7-15-14(10-11)20-18(24-15)12-4-2-3-5-13(12)19-16(21)8-9-17(22)23/h2-7,10H,8-9H2,1H3,(H,19,21)(H,22,23)
InChIKeyHMMXYPAQKAVOIP-UHFFFAOYSA-N
XLogP3.61
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 4089024
3-(1,3-dioxoisoindol-2-yl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4625308
4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 3539997
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
2-cyano-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 168522807
N-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-phenylpropanamide
CID 4649343
N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
CID 1359894
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
N-[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 136794425
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 952231
2-(4-chloro-3-methylphenoxy)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1362838

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid (CID 3530071) is 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid is Cc1ccc2oc(-c3ccccc3NC(=O)CCC(=O)O)nc2c1.
What is the InChIKey of 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
The InChIKey is HMMXYPAQKAVOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-6-7-15-14(10-11)20-18(24-15)12-4-2-3-5-13(12)19-16(21)8-9-17(22)23/h2-7,10H,8-9H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 3530071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).