3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine

C29H34ClNO4 — CID 20803399

About 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine

3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (PubChem CID 20803399) has the molecular formula C29H34ClNO4 and a molecular weight of 496.05 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20803399
• Molecular Formula: C29H34ClNO4
• Molecular Weight: 496.05 g/mol
• Exact Mass: 495.22
• IUPAC Name: 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• SMILES: COc1ccc(CNc2ccc3c(c2)C(OC(C)C)C(OCc2ccccc2Cl)C(C)(C)O3)cc1
• InChI: InChI=1S/C29H34ClNO4/c1-19(2)34-27-24-16-22(31-17-20-10-13-23(32-5)14-11-20)12-15-26(24)35-29(3,4)28(27)33-18-21-8-6-7-9-25(21)30/h6-16,19,27-28,31H,17-18H2,1-5H3
• InChIKey: WDDGWDILFIMGMJ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.05
LogP ≤ 5	7.18
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-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (CID 20803399) is 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is COc1ccc(CNc2ccc3c(c2)C(OC(C)C)C(OCc2ccccc2Cl)C(C)(C)O3)cc1.

What is the InChIKey of 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The InChIKey is WDDGWDILFIMGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO4/c1-19(2)34-27-24-16-22(31-17-20-10-13-23(32-5)14-11-20)12-15-26(24)35-29(3,4)28(27)33-18-21-8-6-7-9-25(21)30/h6-16,19,27-28,31H,17-18H2,1-5H3.

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

3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine has a molecular weight of 496.05 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).