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

C28H26N2O5 — CID 163653652

IUPAC2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(C)noc1-c1ccc(-c2ccccc2CC(=O)O)cc1
InChIInChI=1S/C28H26N2O5/c1-17-8-4-6-10-23(17)19(3)34-28(33)29-26-18(2)30-35-27(26)21-14-12-20(13-15-21)24-11-7-5-9-22(24)16-25(31)32/h4-15,19H,16H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyIOIWWCWQRLRDTD-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.56
Rot. Bonds7

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

2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 163653652) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID163653652
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(C)noc1-c1ccc(-c2ccccc2CC(=O)O)cc1
InChIInChI=1S/C28H26N2O5/c1-17-8-4-6-10-23(17)19(3)34-28(33)29-26-18(2)30-35-27(26)21-14-12-20(13-15-21)24-11-7-5-9-22(24)16-25(31)32/h4-15,19H,16H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyIOIWWCWQRLRDTD-UHFFFAOYSA-N
XLogP6.56
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 163653652) is 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1ccccc1C(C)OC(=O)Nc1c(C)noc1-c1ccc(-c2ccccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is IOIWWCWQRLRDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-17-8-4-6-10-23(17)19(3)34-28(33)29-26-18(2)30-35-27(26)21-14-12-20(13-15-21)24-11-7-5-9-22(24)16-25(31)32/h4-15,19H,16H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 470.53 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 163653652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).