7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine

C26H28FNO3 — CID 21110587

IUPAC7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine
SMILESCOc1ccc(CCc2cc(Oc3c(C)cc(N)c4c3CCC4)ccc2OC)cc1F
InChIInChI=1S/C26H28FNO3/c1-16-13-23(28)20-5-4-6-21(20)26(16)31-19-10-12-24(29-2)18(15-19)9-7-17-8-11-25(30-3)22(27)14-17/h8,10-15H,4-7,9,28H2,1-3H3
InChIKeyZVTWZWJYOYBIIH-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.80
Rot. Bonds7

About 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine

7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine (PubChem CID 21110587) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine
PubChem CID21110587
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine
SMILESCOc1ccc(CCc2cc(Oc3c(C)cc(N)c4c3CCC4)ccc2OC)cc1F
InChIInChI=1S/C26H28FNO3/c1-16-13-23(28)20-5-4-6-21(20)26(16)31-19-10-12-24(29-2)18(15-19)9-7-17-8-11-25(30-3)22(27)14-17/h8,10-15H,4-7,9,28H2,1-3H3
InChIKeyZVTWZWJYOYBIIH-UHFFFAOYSA-N
XLogP5.80
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine (CID 21110587) is 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine is COc1ccc(CCc2cc(Oc3c(C)cc(N)c4c3CCC4)ccc2OC)cc1F.
What is the InChIKey of 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine?
The InChIKey is ZVTWZWJYOYBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-16-13-23(28)20-5-4-6-21(20)26(16)31-19-10-12-24(29-2)18(15-19)9-7-17-8-11-25(30-3)22(27)14-17/h8,10-15H,4-7,9,28H2,1-3H3.
What are the key properties of 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine?
7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine has a molecular weight of 421.51 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 21110587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).