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

C28H29FO4 — CID 68632168

IUPAC2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C(CC(=O)O)C4)cc2C(C)(C)C)c1
InChIInChI=1S/C28H29FO4/c1-28(2,3)25-11-17(5-9-22(25)24-14-20(32-4)8-10-26(24)29)16-33-21-7-6-18-12-19(13-27(30)31)23(18)15-21/h5-11,14-15,19H,12-13,16H2,1-4H3,(H,30,31)
InChIKeyUJHOHEFFZVNOMC-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.49
Rot. Bonds7

About 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

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 (PubChem CID 68632168) has the molecular formula C28H29FO4 and a molecular weight of 448.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
PubChem CID68632168
Molecular FormulaC28H29FO4
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C(CC(=O)O)C4)cc2C(C)(C)C)c1
InChIInChI=1S/C28H29FO4/c1-28(2,3)25-11-17(5-9-22(25)24-14-20(32-4)8-10-26(24)29)16-33-21-7-6-18-12-19(13-27(30)31)23(18)15-21/h5-11,14-15,19H,12-13,16H2,1-4H3,(H,30,31)
InChIKeyUJHOHEFFZVNOMC-UHFFFAOYSA-N
XLogP6.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
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
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532
2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde
CID 143977218
(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate
CID 158233522
methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590830
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)C(CC(=O)O)C4)cc2C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is UJHOHEFFZVNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO4/c1-28(2,3)25-11-17(5-9-22(25)24-14-20(32-4)8-10-26(24)29)16-33-21-7-6-18-12-19(13-27(30)31)23(18)15-21/h5-11,14-15,19H,12-13,16H2,1-4H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 448.53 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68632168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).