2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid

C19H16BrN3O7 — CID 26885735

IUPAC2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@]1(CC(=O)O)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C19H16BrN3O7/c1-29-16-7-6-13(23(27)28)8-14(16)21-18(26)19(10-17(24)25)9-15(22-30-19)11-2-4-12(20)5-3-11/h2-8H,9-10H2,1H3,(H,21,26)(H,24,25)/t19-/m1/s1
InChIKeyCQZOVNLGZXSIBB-LJQANCHMSA-N
MW478.26 g/mol
LogP3.34
Rot. Bonds7

About 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid

2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 26885735) has the molecular formula C19H16BrN3O7 and a molecular weight of 478.26 g/mol. Its IUPAC name is 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID26885735
Molecular FormulaC19H16BrN3O7
Molecular Weight478.26 g/mol
Exact Mass477.02
IUPAC Name2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@]1(CC(=O)O)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C19H16BrN3O7/c1-29-16-7-6-13(23(27)28)8-14(16)21-18(26)19(10-17(24)25)9-15(22-30-19)11-2-4-12(20)5-3-11/h2-8H,9-10H2,1H3,(H,21,26)(H,24,25)/t19-/m1/s1
InChIKeyCQZOVNLGZXSIBB-LJQANCHMSA-N
XLogP3.34
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108899563
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
2-[3-(3,4-dimethoxyphenyl)-5-(pyridin-2-ylcarbamoyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 4895396
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-(4-bromoanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7535590
N-(2-methoxy-5-nitrophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436119
1-amino-N-(2-methoxy-5-nitrophenyl)cyclopentane-1-carboxamide
CID 60867927
2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 73401266
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
2-(2-chloro-4-phenylphenoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7653192
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
CID 16884833
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 100698766

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid (CID 26885735) is 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@]1(CC(=O)O)CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is CQZOVNLGZXSIBB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16BrN3O7/c1-29-16-7-6-13(23(27)28)8-14(16)21-18(26)19(10-17(24)25)9-15(22-30-19)11-2-4-12(20)5-3-11/h2-8H,9-10H2,1H3,(H,21,26)(H,24,25)/t19-/m1/s1.
What are the key properties of 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 478.26 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 26885735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).