1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C34H30N2O3 — CID 148939821

About 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 148939821) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 148939821
• Molecular Formula: C34H30N2O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.23
• IUPAC Name: 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(N(C)c2ccccc2)c1
• InChI: InChI=1S/C34H30N2O3/c1-23-31(22-24-7-6-10-30(21-24)36(2)29-8-4-3-5-9-29)32(39-35-23)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(19-20-34)33(37)38/h3-18,21H,19-20,22H2,1-2H3,(H,37,38)
• InChIKey: PNRIXUSXWKSGGI-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 148939821) is 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(N(C)c2ccccc2)c1.

What is the InChIKey of 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is PNRIXUSXWKSGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3/c1-23-31(22-24-7-6-10-30(21-24)36(2)29-8-4-3-5-9-29)32(39-35-23)27-13-11-25(12-14-27)26-15-17-28(18-16-26)34(19-20-34)33(37)38/h3-18,21H,19-20,22H2,1-2H3,(H,37,38).

What are the key properties of 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[[3-(N-methylanilino)phenyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 148939821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).