2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C33H38F2O4 — CID 143977306

IUPAC2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCC(C)(C)Cc1cc(COc2ccc3c(c2F)C(CC(=O)O)CCC3)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C33H38F2O4/c1-5-15-33(2,3)19-24-16-21(9-12-26(24)27-18-25(38-4)11-13-28(27)34)20-39-29-14-10-22-7-6-8-23(17-30(36)37)31(22)32(29)35/h9-14,16,18,23H,5-8,15,17,19-20H2,1-4H3,(H,36,37)
InChIKeyGEVCBSSOAJVDPQ-UHFFFAOYSA-N
MW536.66 g/mol
LogP8.48
Rot. Bonds11

About 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 143977306) has the molecular formula C33H38F2O4 and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID143977306
Molecular FormulaC33H38F2O4
Molecular Weight536.66 g/mol
Exact Mass536.27
IUPAC Name2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCCCC(C)(C)Cc1cc(COc2ccc3c(c2F)C(CC(=O)O)CCC3)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C33H38F2O4/c1-5-15-33(2,3)19-24-16-21(9-12-26(24)27-18-25(38-4)11-13-28(27)34)20-39-29-14-10-22-7-6-8-23(17-30(36)37)31(22)32(29)35/h9-14,16,18,23H,5-8,15,17,19-20H2,1-4H3,(H,36,37)
InChIKeyGEVCBSSOAJVDPQ-UHFFFAOYSA-N
XLogP8.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 143977211
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
(3'S)-6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluoro-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977283
(3'S)-5-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 143977214
2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 143977315
2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
CID 68632168
methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590839
2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;methyl 2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate;methyl 2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 160808415
2-[7-(2-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 110447418
2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 59590754
2-(6-methoxy-1,2,3,4-tetrahydrophenanthren-4-yl)acetic acid
CID 141011089
(1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 143977244

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 143977306) is 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is CCCC(C)(C)Cc1cc(COc2ccc3c(c2F)C(CC(=O)O)CCC3)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is GEVCBSSOAJVDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2O4/c1-5-15-33(2,3)19-24-16-21(9-12-26(24)27-18-25(38-4)11-13-28(27)34)20-39-29-14-10-22-7-6-8-23(17-30(36)37)31(22)32(29)35/h9-14,16,18,23H,5-8,15,17,19-20H2,1-4H3,(H,36,37).
What are the key properties of 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 536.66 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 143977306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).