2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid

C30H30N2O6 — CID 91058182

About 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid

2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid (PubChem CID 91058182) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid
• PubChem CID: 91058182
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(C=CCC3=C(C)OC(c4ccccc4)N3)cc2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-21-27(31-29(37-21)24-8-4-3-5-9-24)10-6-7-22-11-13-23(14-12-22)19-32(20-28(33)34)30(35)38-26-17-15-25(36-2)16-18-26/h3-9,11-18,29,31H,10,19-20H2,1-2H3,(H,33,34)
• InChIKey: DSQMFFUMDJQWFZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid (CID 91058182) is 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid is COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(C=CCC3=C(C)OC(c4ccccc4)N3)cc2)cc1.

What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid?

The InChIKey is DSQMFFUMDJQWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-21-27(31-29(37-21)24-8-4-3-5-9-24)10-6-7-22-11-13-23(14-12-22)19-32(20-28(33)34)30(35)38-26-17-15-25(36-2)16-18-26/h3-9,11-18,29,31H,10,19-20H2,1-2H3,(H,33,34).

What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid?

2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid has a molecular weight of 514.58 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenoxy)carbonyl-[[4-[3-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 91058182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).