2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride

C18H15ClN2O4 — CID 87620594

IUPAC2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride
SMILESNc1ccc(CC(=O)O)cc1.O=C(Cl)c1cc(-c2ccccc2)on1
InChIInChI=1S/C10H6ClNO2.C8H9NO2/c11-10(13)8-6-9(14-12-8)7-4-2-1-3-5-7;9-7-3-1-6(2-4-7)5-8(10)11/h1-6H;1-4H,5,9H2,(H,10,11)
InChIKeyIKHJQBPFQFUPPL-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.62
Rot. Bonds4

About 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride

2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride (PubChem CID 87620594) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride.

Molecular Properties

Compound Name2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride
PubChem CID87620594
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride
SMILESNc1ccc(CC(=O)O)cc1.O=C(Cl)c1cc(-c2ccccc2)on1
InChIInChI=1S/C10H6ClNO2.C8H9NO2/c11-10(13)8-6-9(14-12-8)7-4-2-1-3-5-7;9-7-3-1-6(2-4-7)5-8(10)11/h1-6H;1-4H,5,9H2,(H,10,11)
InChIKeyIKHJQBPFQFUPPL-UHFFFAOYSA-N
XLogP3.62
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Phenyl(5-phenyl-1,2-oxazol-3-yl)methanone
CID 346489
5-Phenyl-isoxazole-3-carbonyl chloride
CID 7164570
5-(4-Aminophenyl)-1,2-oxazole-3-carboxylic acid
CID 45267906
Benzeneacetic acid, 4-(5-phenyl-3-isoxazolyl)-
CID 3061209
Benzeneacetic acid, 4-(5-(4-chlorophenyl)-3-isoxazolyl)-
CID 3061210
5-Benzyl-1,2-oxazole-3-carboxylic acid
CID 59705295
5-Biphenyl-4-ylisoxazole-3-carboxylic acid
CID 28605672
2-(3-phenyl-1,2-oxazol-5-yl)benzoic Acid
CID 181283
5-(1,1-Difluoro-1-phenylmethyl)isoxazole-3-carboxylic acid chloride
CID 118536790
4-[5-(3-Fluorophenyl)-1,2-oxazol-3-yl]aniline
CID 142469504
5-(2,4-Difluorophenyl)-1,2-oxazole-3-carbonyl chloride
CID 166151572
4-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]aniline
CID 176185262

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride?
The IUPAC name of 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride (CID 87620594) is 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride.
What is the SMILES notation for 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride?
The canonical SMILES for 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride is Nc1ccc(CC(=O)O)cc1.O=C(Cl)c1cc(-c2ccccc2)on1.
What is the InChIKey of 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride?
The InChIKey is IKHJQBPFQFUPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2.C8H9NO2/c11-10(13)8-6-9(14-12-8)7-4-2-1-3-5-7;9-7-3-1-6(2-4-7)5-8(10)11/h1-6H;1-4H,5,9H2,(H,10,11).
What are the key properties of 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride?
2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride has a molecular weight of 358.78 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)acetic acid;5-phenyl-1,2-oxazole-3-carbonyl chloride is sourced from PubChem (CID 87620594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).