1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene

C30H33FO4S — CID 139322361

IUPAC1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2)cc1
InChIInChI=1S/C30H33FO4S/c1-19-17-24(34-15-4-16-36(3,32)33)18-20(2)29(19)25-11-13-27(31)30-26(25)12-14-28(30)35-23-9-7-22(8-10-23)21-5-6-21/h7-11,13,17-18,21,28H,4-6,12,14-16H2,1-3H3
InChIKeyRABOYPNVYIZTGG-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.87
Rot. Bonds9

About 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene

1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene (PubChem CID 139322361) has the molecular formula C30H33FO4S and a molecular weight of 508.66 g/mol. Its IUPAC name is 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
PubChem CID139322361
Molecular FormulaC30H33FO4S
Molecular Weight508.66 g/mol
Exact Mass508.21
IUPAC Name1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2)cc1
InChIInChI=1S/C30H33FO4S/c1-19-17-24(34-15-4-16-36(3,32)33)18-20(2)29(19)25-11-13-27(31)30-26(25)12-14-28(30)35-23-9-7-22(8-10-23)21-5-6-21/h7-11,13,17-18,21,28H,4-6,12,14-16H2,1-3H3
InChIKeyRABOYPNVYIZTGG-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
The IUPAC name of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene (CID 139322361) is 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
The canonical SMILES for 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2)cc1.
What is the InChIKey of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
The InChIKey is RABOYPNVYIZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO4S/c1-19-17-24(34-15-4-16-36(3,32)33)18-20(2)29(19)25-11-13-27(31)30-26(25)12-14-28(30)35-23-9-7-22(8-10-23)21-5-6-21/h7-11,13,17-18,21,28H,4-6,12,14-16H2,1-3H3.
What are the key properties of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene has a molecular weight of 508.66 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene is sourced from PubChem (CID 139322361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).