2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid

C29H26N2O7 — CID 71265162

IUPAC2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H26N2O7/c1-17-25(30-29(34)37-18(2)20-6-4-3-5-7-20)26(38-31-17)23-13-12-22(27-28(23)36-15-14-35-27)21-10-8-19(9-11-21)16-24(32)33/h3-13,18H,14-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyYEFKOJSGJFQVCN-UHFFFAOYSA-N
MW514.53 g/mol
LogP6.03
Rot. Bonds7

About 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid

2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid (PubChem CID 71265162) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
PubChem CID71265162
Molecular FormulaC29H26N2O7
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Name2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H26N2O7/c1-17-25(30-29(34)37-18(2)20-6-4-3-5-7-20)26(38-31-17)23-13-12-22(27-28(23)36-15-14-35-27)21-10-8-19(9-11-21)16-24(32)33/h3-13,18H,14-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyYEFKOJSGJFQVCN-UHFFFAOYSA-N
XLogP6.03
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid (CID 71265162) is 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
The InChIKey is YEFKOJSGJFQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-17-25(30-29(34)37-18(2)20-6-4-3-5-7-20)26(38-31-17)23-13-12-22(27-28(23)36-15-14-35-27)21-10-8-19(9-11-21)16-24(32)33/h3-13,18H,14-16H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid?
2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid has a molecular weight of 514.53 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 71265162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).