7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide

C32H39NO3 — CID 142124478

About 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide

7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide (PubChem CID 142124478) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide
• PubChem CID: 142124478
• Molecular Formula: C32H39NO3
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.29
• IUPAC Name: 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide
• SMILES: COc1ccc(CCCN(C(=O)C2CCCC3=C2C=CC(OC)C=C3)c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C32H39NO3/c1-23(2)25-12-15-27(16-13-25)33(22-6-7-24-10-17-28(35-3)18-11-24)32(34)31-9-5-8-26-14-19-29(36-4)20-21-30(26)31/h10-21,23,29,31H,5-9,22H2,1-4H3
• InChIKey: XYGVXRLOBNKIIO-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide?

The IUPAC name of 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide (CID 142124478) is 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide.

What is the SMILES notation for 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide?

The canonical SMILES for 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide is COc1ccc(CCCN(C(=O)C2CCCC3=C2C=CC(OC)C=C3)c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide?

The InChIKey is XYGVXRLOBNKIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO3/c1-23(2)25-12-15-27(16-13-25)33(22-6-7-24-10-17-28(35-3)18-11-24)32(34)31-9-5-8-26-14-19-29(36-4)20-21-30(26)31/h10-21,23,29,31H,5-9,22H2,1-4H3.

What are the key properties of 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide?

7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide has a molecular weight of 485.67 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N-[3-(4-methoxyphenyl)propyl]-N-(4-propan-2-ylphenyl)-2,3,4,7-tetrahydro-1H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 142124478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).