[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate

C32H43NO5 — CID 20803854

About [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate

[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate (PubChem CID 20803854) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
• PubChem CID: 20803854
• Molecular Formula: C32H43NO5
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.31
• IUPAC Name: [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
• SMILES: COc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OC(=O)C=C(C)C)C(C)(C)O3)cc1
• InChI: InChI=1S/C32H43NO5/c1-22(2)19-29(34)37-31-30(36-18-17-23-9-7-6-8-10-23)27-20-25(13-16-28(27)38-32(31,3)4)33-21-24-11-14-26(35-5)15-12-24/h11-16,19-20,23,30-31,33H,6-10,17-18,21H2,1-5H3
• InChIKey: AUBDIXGSSSUUEP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?

The IUPAC name of [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate (CID 20803854) is [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate.

What is the SMILES notation for [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?

The canonical SMILES for [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate is COc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OC(=O)C=C(C)C)C(C)(C)O3)cc1.

What is the InChIKey of [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?

The InChIKey is AUBDIXGSSSUUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-22(2)19-29(34)37-31-30(36-18-17-23-9-7-6-8-10-23)27-20-25(13-16-28(27)38-32(31,3)4)33-21-24-11-14-26(35-5)15-12-24/h11-16,19-20,23,30-31,33H,6-10,17-18,21H2,1-5H3.

What are the key properties of [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?

[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate has a molecular weight of 521.70 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 20803854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).