2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid

C21H19ClN2O5 — CID 73401266

IUPAC2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C1(CC(=O)O)CC(C=Cc2ccccc2)=NO1
InChIInChI=1S/C21H19ClN2O5/c1-28-18-10-8-15(22)11-17(18)23-20(27)21(13-19(25)26)12-16(24-29-21)9-7-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,23,27)(H,25,26)
InChIKeyYMWPWPXRWQVXBS-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.99
Rot. Bonds7

About 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid

2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 73401266) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID73401266
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid
SMILESCOc1ccc(Cl)cc1NC(=O)C1(CC(=O)O)CC(C=Cc2ccccc2)=NO1
InChIInChI=1S/C21H19ClN2O5/c1-28-18-10-8-15(22)11-17(18)23-20(27)21(13-19(25)26)12-16(24-29-21)9-7-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,23,27)(H,25,26)
InChIKeyYMWPWPXRWQVXBS-UHFFFAOYSA-N
XLogP3.99
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid with MolForge

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Related Compounds

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cis-(1R,2S)-2-benzyl-N-(5-chloro-2-methoxyphenyl)cyclopropane-1-carboxamide
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methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid (CID 73401266) is 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid is COc1ccc(Cl)cc1NC(=O)C1(CC(=O)O)CC(C=Cc2ccccc2)=NO1.
What is the InChIKey of 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is YMWPWPXRWQVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-28-18-10-8-15(22)11-17(18)23-20(27)21(13-19(25)26)12-16(24-29-21)9-7-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid?
2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 414.85 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-(2-phenylethenyl)-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 73401266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).