7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile

C31H26FNO2 — CID 21110593

IUPAC7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCc1cc(C#N)c2c(c1Oc1ccc(OCc3ccccc3)c(Cc3ccc(F)cc3)c1)CCC2
InChIInChI=1S/C31H26FNO2/c1-21-16-25(19-33)28-8-5-9-29(28)31(21)35-27-14-15-30(34-20-23-6-3-2-4-7-23)24(18-27)17-22-10-12-26(32)13-11-22/h2-4,6-7,10-16,18H,5,8-9,17,20H2,1H3
InChIKeyKAECQWAWRQFXRG-UHFFFAOYSA-N
MW463.55 g/mol
LogP7.46
Rot. Bonds7

About 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile

7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 21110593) has the molecular formula C31H26FNO2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID21110593
Molecular FormulaC31H26FNO2
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCc1cc(C#N)c2c(c1Oc1ccc(OCc3ccccc3)c(Cc3ccc(F)cc3)c1)CCC2
InChIInChI=1S/C31H26FNO2/c1-21-16-25(19-33)28-8-5-9-29(28)31(21)35-27-14-15-30(34-20-23-6-3-2-4-7-23)24(18-27)17-22-10-12-26(32)13-11-22/h2-4,6-7,10-16,18H,5,8-9,17,20H2,1H3
InChIKeyKAECQWAWRQFXRG-UHFFFAOYSA-N
XLogP7.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile (CID 21110593) is 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile is Cc1cc(C#N)c2c(c1Oc1ccc(OCc3ccccc3)c(Cc3ccc(F)cc3)c1)CCC2.
What is the InChIKey of 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is KAECQWAWRQFXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO2/c1-21-16-25(19-33)28-8-5-9-29(28)31(21)35-27-14-15-30(34-20-23-6-3-2-4-7-23)24(18-27)17-22-10-12-26(32)13-11-22/h2-4,6-7,10-16,18H,5,8-9,17,20H2,1H3.
What are the key properties of 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 463.55 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 21110593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).