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

C31H35FO4S — CID 126626877

IUPAC1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
SMILESCc1cc(OCCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2)cc1
InChIInChI=1S/C31H35FO4S/c1-20-18-25(35-16-4-5-17-37(3,33)34)19-21(2)30(20)26-12-14-28(32)31-27(26)13-15-29(31)36-24-10-8-23(9-11-24)22-6-7-22/h8-12,14,18-19,22,29H,4-7,13,15-17H2,1-3H3
InChIKeyISICUTYGKSRPBC-UHFFFAOYSA-N
MW522.68 g/mol
LogP7.26
Rot. Bonds10

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

1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene (PubChem CID 126626877) has the molecular formula C31H35FO4S and a molecular weight of 522.68 g/mol. Its IUPAC name is 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
PubChem CID126626877
Molecular FormulaC31H35FO4S
Molecular Weight522.68 g/mol
Exact Mass522.22
IUPAC Name1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
SMILESCc1cc(OCCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2)cc1
InChIInChI=1S/C31H35FO4S/c1-20-18-25(35-16-4-5-17-37(3,33)34)19-21(2)30(20)26-12-14-28(32)31-27(26)13-15-29(31)36-24-10-8-23(9-11-24)22-6-7-22/h8-12,14,18-19,22,29H,4-7,13,15-17H2,1-3H3
InChIKeyISICUTYGKSRPBC-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 57.26
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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Related Compounds

(11beta,17beta)-11-(4-((5-((4,4,5,5,5-Pentafluoropentyl)sulfonyl)pentyl)oxy)phenyl)estra-1,3,5(10)-triene-3,17-diol
CID 6918261
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(1,1,2,2,2-pentafluoroethylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694390
(11S,13S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 9809825
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 18185656
(8S,9S,11S,13S,14S,17S)-8,13-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 12085329
(8R,9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 12085330
(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 15871080
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 21138119
11beta-[9-[(4,4,5,5,5-Pentafluoropentyl)sulphonyl]nonyl]estra-1,3,5(10)-triene3,17beta-diol 3,17-diacetate
CID 21138126
3-Cyclopentyloxy 11beta-[4-[5-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]pentyloxy]phenyl]estra-1,3,5(10)-triene-17beta-ol
CID 21138136
(8S,9R,11S,13S,14S)-3-cyclopentyloxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 21138137
3,17beta-Diacetyloxy-7alpha-(9-[4,4,5,5,5-pentafluoropentanesulfonyl]-nonyl)-estra-1,3,5(10)-triene
CID 57262262

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
The IUPAC name of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene (CID 126626877) is 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
The canonical SMILES for 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene is Cc1cc(OCCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2)cc1.
What is the InChIKey of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
The InChIKey is ISICUTYGKSRPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO4S/c1-20-18-25(35-16-4-5-17-37(3,33)34)19-21(2)30(20)26-12-14-28(32)31-27(26)13-15-29(31)36-24-10-8-23(9-11-24)22-6-7-22/h8-12,14,18-19,22,29H,4-7,13,15-17H2,1-3H3.
What are the key properties of 1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene?
1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene has a molecular weight of 522.68 g/mol, XLogP of 7.26, 10 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-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene is sourced from PubChem (CID 126626877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).