4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

C23H28FNO3 — CID 20803646

IUPAC4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
SMILESC=CCOC1C(OCC)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C
InChIInChI=1S/C23H28FNO3/c1-5-13-27-22-21(26-6-2)19-14-18(11-12-20(19)28-23(22,3)4)25-15-16-7-9-17(24)10-8-16/h5,7-12,14,21-22,25H,1,6,13,15H2,2-4H3
InChIKeyYPFGPHZASXSWQK-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.26
Rot. Bonds8

About 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine

4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803646) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
PubChem CID20803646
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
SMILESC=CCOC1C(OCC)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C
InChIInChI=1S/C23H28FNO3/c1-5-13-27-22-21(26-6-2)19-14-18(11-12-20(19)28-23(22,3)4)25-15-16-7-9-17(24)10-8-16/h5,7-12,14,21-22,25H,1,6,13,15H2,2-4H3
InChIKeyYPFGPHZASXSWQK-UHFFFAOYSA-N
XLogP5.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine (CID 20803646) is 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is C=CCOC1C(OCC)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C.
What is the InChIKey of 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
The InChIKey is YPFGPHZASXSWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-5-13-27-22-21(26-6-2)19-14-18(11-12-20(19)28-23(22,3)4)25-15-16-7-9-17(24)10-8-16/h5,7-12,14,21-22,25H,1,6,13,15H2,2-4H3.
What are the key properties of 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine?
4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine has a molecular weight of 385.48 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).