(1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C31H35FO4 — CID 143977494

IUPAC(1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOC1=CC(c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2CC(C)(C)C)=C(F)CC1
InChIInChI=1S/C31H35FO4/c1-30(2,3)16-21-13-19(5-9-24(21)25-14-22(35-4)8-10-28(25)32)18-36-23-7-6-20-11-12-31(26(20)15-23)17-27(31)29(33)34/h5-7,9,13-15,27H,8,10-12,16-18H2,1-4H3,(H,33,34)/t27-,31-/m0/s1
InChIKeySXXKVGBXSODTMJ-DHIFEGFHSA-N
MW490.62 g/mol
LogP7.15
Rot. Bonds7

About (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 143977494) has the molecular formula C31H35FO4 and a molecular weight of 490.62 g/mol. Its IUPAC name is (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID143977494
Molecular FormulaC31H35FO4
Molecular Weight490.62 g/mol
Exact Mass490.25
IUPAC Name(1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOC1=CC(c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2CC(C)(C)C)=C(F)CC1
InChIInChI=1S/C31H35FO4/c1-30(2,3)16-21-13-19(5-9-24(21)25-14-22(35-4)8-10-28(25)32)18-36-23-7-6-20-11-12-31(26(20)15-23)17-27(31)29(33)34/h5-7,9,13-15,27H,8,10-12,16-18H2,1-4H3,(H,33,34)/t27-,31-/m0/s1
InChIKeySXXKVGBXSODTMJ-DHIFEGFHSA-N
XLogP7.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Related Compounds

6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977465
6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-3-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid;methanol
CID 143977368
ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379702
5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771717
5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112790
(1'S,3R)-5-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 45377308
(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(2-methylbut-3-en-2-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380370
6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 77445312
(1'R,3R)-5-[[3-butoxy-4-(3-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380144
(1'R,4R)-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379793
(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[1-(methoxymethyl)cyclopentyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380136
(1'R,4R)-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 158193967

Frequently Asked Questions

What is the IUPAC name of (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 143977494) is (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is COC1=CC(c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2CC(C)(C)C)=C(F)CC1.
What is the InChIKey of (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is SXXKVGBXSODTMJ-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H35FO4/c1-30(2,3)16-21-13-19(5-9-24(21)25-14-22(35-4)8-10-28(25)32)18-36-23-7-6-20-11-12-31(26(20)15-23)17-27(31)29(33)34/h5-7,9,13-15,27H,8,10-12,16-18H2,1-4H3,(H,33,34)/t27-,31-/m0/s1.
What are the key properties of (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
(1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 490.62 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 143977494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).