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

C29H25ClN2O6 — CID 71265163

IUPAC2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCC3)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C29H25ClN2O6/c1-16-26(31-29(35)37-17(2)20-5-3-4-6-24(20)30)28(38-32-16)23-12-11-21(22-13-14-36-27(22)23)19-9-7-18(8-10-19)15-25(33)34/h3-12,17H,13-15H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyYJXYWXVKFXUOTE-UHFFFAOYSA-N
MW532.98 g/mol
LogP6.84
Rot. Bonds7

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

2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid (PubChem CID 71265163) has the molecular formula C29H25ClN2O6 and a molecular weight of 532.98 g/mol. Its IUPAC name is 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid
PubChem CID71265163
Molecular FormulaC29H25ClN2O6
Molecular Weight532.98 g/mol
Exact Mass532.14
IUPAC Name2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCC3)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C29H25ClN2O6/c1-16-26(31-29(35)37-17(2)20-5-3-4-6-24(20)30)28(38-32-16)23-12-11-21(22-13-14-36-27(22)23)19-9-7-18(8-10-19)15-25(33)34/h3-12,17H,13-15H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyYJXYWXVKFXUOTE-UHFFFAOYSA-N
XLogP6.84
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.98
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid (CID 71265163) is 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-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]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCC3)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]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid?
The InChIKey is YJXYWXVKFXUOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O6/c1-16-26(31-29(35)37-17(2)20-5-3-4-6-24(20)30)28(38-32-16)23-12-11-21(22-13-14-36-27(22)23)19-9-7-18(8-10-19)15-25(33)34/h3-12,17H,13-15H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid?
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid has a molecular weight of 532.98 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,3-dihydro-1-benzofuran-4-yl]phenyl]acetic acid is sourced from PubChem (CID 71265163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).