2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one

C25H26FNO3 — CID 163416382

IUPAC2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one
SMILESC=CCC(F)(C(=C)C)c1ccc(-c2cc(=O)c3cccc(C)c3o2)c(OCCN)c1
InChIInChI=1S/C25H26FNO3/c1-5-11-25(26,16(2)3)18-9-10-20(22(14-18)29-13-12-27)23-15-21(28)19-8-6-7-17(4)24(19)30-23/h5-10,14-15H,1-2,11-13,27H2,3-4H3
InChIKeyAETGXAPHKLDZFB-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.42
Rot. Bonds8

About 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one

2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one (PubChem CID 163416382) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one
PubChem CID163416382
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one
SMILESC=CCC(F)(C(=C)C)c1ccc(-c2cc(=O)c3cccc(C)c3o2)c(OCCN)c1
InChIInChI=1S/C25H26FNO3/c1-5-11-25(26,16(2)3)18-9-10-20(22(14-18)29-13-12-27)23-15-21(28)19-8-6-7-17(4)24(19)30-23/h5-10,14-15H,1-2,11-13,27H2,3-4H3
InChIKeyAETGXAPHKLDZFB-UHFFFAOYSA-N
XLogP5.42
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one?
The IUPAC name of 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one (CID 163416382) is 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one.
What is the SMILES notation for 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one?
The canonical SMILES for 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one is C=CCC(F)(C(=C)C)c1ccc(-c2cc(=O)c3cccc(C)c3o2)c(OCCN)c1.
What is the InChIKey of 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one?
The InChIKey is AETGXAPHKLDZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-5-11-25(26,16(2)3)18-9-10-20(22(14-18)29-13-12-27)23-15-21(28)19-8-6-7-17(4)24(19)30-23/h5-10,14-15H,1-2,11-13,27H2,3-4H3.
What are the key properties of 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one?
2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one has a molecular weight of 407.49 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)-4-(3-fluoro-2-methylhexa-1,5-dien-3-yl)phenyl]-8-methylchromen-4-one is sourced from PubChem (CID 163416382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).