(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid

C33H35FO4 — CID 143788903

IUPAC(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CC(=O)O)c3)cc2C23CC4CC(C2)C(C4)C3)c1
InChIInChI=1S/C33H35FO4/c1-20(10-32(35)36)23-4-3-5-27(14-23)38-19-21-6-8-28(29-15-26(37-2)7-9-31(29)34)30(13-21)33-16-22-11-24(17-33)25(12-22)18-33/h3-9,13-15,20,22,24-25H,10-12,16-19H2,1-2H3,(H,35,36)/t20-,22?,24?,25?,33?/m1/s1
InChIKeyIGWMEEFKSUOJKK-GVOLJWDFSA-N
MW514.64 g/mol
LogP7.74
Rot. Bonds9

About (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid

(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 143788903) has the molecular formula C33H35FO4 and a molecular weight of 514.64 g/mol. Its IUPAC name is (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID143788903
Molecular FormulaC33H35FO4
Molecular Weight514.64 g/mol
Exact Mass514.25
IUPAC Name(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CC(=O)O)c3)cc2C23CC4CC(C2)C(C4)C3)c1
InChIInChI=1S/C33H35FO4/c1-20(10-32(35)36)23-4-3-5-27(14-23)38-19-21-6-8-28(29-15-26(37-2)7-9-31(29)34)30(13-21)33-16-22-11-24(17-33)25(12-22)18-33/h3-9,13-15,20,22,24-25H,10-12,16-19H2,1-2H3,(H,35,36)/t20-,22?,24?,25?,33?/m1/s1
InChIKeyIGWMEEFKSUOJKK-GVOLJWDFSA-N
XLogP7.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-3-Cyclopropyl-3-(3-((2-(5,5-dimethylcyclopent-1-en-1-yl)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)methoxy)phenyl)propanoic acid
CID 57706778
CID 45254027
CID 45254027
2-[(3Z)-6-fluoro-2-methyl-3-[(3-phenylmethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 57339731
(3R)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
CID 57705851
(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 91801188
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 118144973
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-4-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 118144982
(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465732
(2S,3R)-3-cyclopropyl-3-[3-[[(1S)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155527487
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid
CID 155551422
3-[4-[[3-(2,6-Dimethyl-4-phenylmethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 11190525
3-[4-[[3-[2,6-Dimethyl-4-(oxan-4-yloxy)phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 11236925

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid (CID 143788903) is (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@H](C)CC(=O)O)c3)cc2C23CC4CC(C2)C(C4)C3)c1.
What is the InChIKey of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is IGWMEEFKSUOJKK-GVOLJWDFSA-N. The full InChI is InChI=1S/C33H35FO4/c1-20(10-32(35)36)23-4-3-5-27(14-23)38-19-21-6-8-28(29-15-26(37-2)7-9-31(29)34)30(13-21)33-16-22-11-24(17-33)25(12-22)18-33/h3-9,13-15,20,22,24-25H,10-12,16-19H2,1-2H3,(H,35,36)/t20-,22?,24?,25?,33?/m1/s1.
What are the key properties of (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid?
(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 514.64 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 143788903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).