3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

C37H43NO4 — CID 20804067

About 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804067) has the molecular formula C37H43NO4 and a molecular weight of 565.75 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20804067
• Molecular Formula: C37H43NO4
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.32
• IUPAC Name: 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
• SMILES: COc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc(C(C)(C)C)cc2)C(C)(C)O3)cc1
• InChI: InChI=1S/C37H43NO4/c1-36(2,3)29-16-12-28(13-17-29)25-41-35-34(40-24-27-10-8-7-9-11-27)32-22-30(18-21-33(32)42-37(35,4)5)38-23-26-14-19-31(39-6)20-15-26/h7-22,34-35,38H,23-25H2,1-6H3
• InChIKey: LMZFBDCLZWNASV-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 20804067) is 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

What is the SMILES notation for 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

The canonical SMILES for 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is COc1ccc(CNc2ccc3c(c2)C(OCc2ccccc2)C(OCc2ccc(C(C)(C)C)cc2)C(C)(C)O3)cc1.

What is the InChIKey of 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

The InChIKey is LMZFBDCLZWNASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO4/c1-36(2,3)29-16-12-28(13-17-29)25-41-35-34(40-24-27-10-8-7-9-11-27)32-22-30(18-21-33(32)42-37(35,4)5)38-23-26-14-19-31(39-6)20-15-26/h7-22,34-35,38H,23-25H2,1-6H3.

What are the key properties of 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?

3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine has a molecular weight of 565.75 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).