1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H29ClN2O3 — CID 51352005

About 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51352005) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51352005
• Molecular Formula: C30H29ClN2O3
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.19
• IUPAC Name: 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1ccccc1Cl
• InChI: InChI=1S/C30H29ClN2O3/c1-19(7-8-23-5-3-4-6-26(23)31)32-27-20(2)33-36-28(27)24-11-9-21(10-12-24)22-13-15-25(16-14-22)30(17-18-30)29(34)35/h3-6,9-16,19,32H,7-8,17-18H2,1-2H3,(H,34,35)
• InChIKey: OFYNLNVOTOUBAM-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51352005) is 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(C)CCc1ccccc1Cl.

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

The InChIKey is OFYNLNVOTOUBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O3/c1-19(7-8-23-5-3-4-6-26(23)31)32-27-20(2)33-36-28(27)24-11-9-21(10-12-24)22-13-15-25(16-14-22)30(17-18-30)29(34)35/h3-6,9-16,19,32H,7-8,17-18H2,1-2H3,(H,34,35).

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

1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 501.03 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51352005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).