2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid

C28H23ClN2O7 — CID 71265168

IUPAC2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCO3)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H23ClN2O7/c1-15-24(30-28(34)37-16(2)19-5-3-4-6-22(19)29)25(38-31-15)21-12-11-20(26-27(21)36-14-35-26)18-9-7-17(8-10-18)13-23(32)33/h3-12,16H,13-14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyOUMGMPWIQQWBAL-UHFFFAOYSA-N
MW534.95 g/mol
LogP6.64
Rot. Bonds7

About 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid

2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid (PubChem CID 71265168) has the molecular formula C28H23ClN2O7 and a molecular weight of 534.95 g/mol. Its IUPAC name is 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid
PubChem CID71265168
Molecular FormulaC28H23ClN2O7
Molecular Weight534.95 g/mol
Exact Mass534.12
IUPAC Name2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCO3)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H23ClN2O7/c1-15-24(30-28(34)37-16(2)19-5-3-4-6-22(19)29)25(38-31-15)21-12-11-20(26-27(21)36-14-35-26)18-9-7-17(8-10-18)13-23(32)33/h3-12,16H,13-14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyOUMGMPWIQQWBAL-UHFFFAOYSA-N
XLogP6.64
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid (CID 71265168) is 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCO3)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid?
The InChIKey is OUMGMPWIQQWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O7/c1-15-24(30-28(34)37-16(2)19-5-3-4-6-22(19)29)25(38-31-15)21-12-11-20(26-27(21)36-14-35-26)18-9-7-17(8-10-18)13-23(32)33/h3-12,16H,13-14H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid?
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid has a molecular weight of 534.95 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 71265168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).