N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine

C24H28FNO3 — CID 20804706

About N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine (PubChem CID 20804706) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20804706
• Molecular Formula: C24H28FNO3
• Molecular Weight: 397.49 g/mol
• Exact Mass: 397.21
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
• SMILES: C#CCOC1C(OC(C)C)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C
• InChI: InChI=1S/C24H28FNO3/c1-6-13-27-23-22(28-16(2)3)20-14-19(11-12-21(20)29-24(23,4)5)26-15-17-7-9-18(25)10-8-17/h1,7-12,14,16,22-23,26H,13,15H2,2-5H3
• InChIKey: SENPFRZSSYPSDI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine (CID 20804706) is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine is C#CCOC1C(OC(C)C)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine?

The InChIKey is SENPFRZSSYPSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-6-13-27-23-22(28-16(2)3)20-14-19(11-12-21(20)29-24(23,4)5)26-15-17-7-9-18(25)10-8-17/h1,7-12,14,16,22-23,26H,13,15H2,2-5H3.

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

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine has a molecular weight of 397.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).