4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

C32H37NO5 — CID 66986865

About 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66986865) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• PubChem CID: 66986865
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=Cc1ccc(C(=O)O)cc1)COc1cccc2ccccc12)C1CCCCC1
• InChI: InChI=1S/C32H37NO5/c1-32(2,3)38-31(36)33(27-12-5-4-6-13-27)21-24(20-23-16-18-26(19-17-23)30(34)35)22-37-29-15-9-11-25-10-7-8-14-28(25)29/h7-11,14-20,27H,4-6,12-13,21-22H2,1-3H3,(H,34,35)
• InChIKey: MCSQAWPDHBWXCA-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The IUPAC name of 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66986865) is 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is CC(C)(C)OC(=O)N(CC(=Cc1ccc(C(=O)O)cc1)COc1cccc2ccccc12)C1CCCCC1.

What is the InChIKey of 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

The InChIKey is MCSQAWPDHBWXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-32(2,3)38-31(36)33(27-12-5-4-6-13-27)21-24(20-23-16-18-26(19-17-23)30(34)35)22-37-29-15-9-11-25-10-7-8-14-28(25)29/h7-11,14-20,27H,4-6,12-13,21-22H2,1-3H3,(H,34,35).

What are the key properties of 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?

4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 515.65 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66986865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).