2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

C27H25FO3 — CID 126626764

IUPAC2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C27H25FO3/c1-15-4-3-5-16(2)25(15)19-10-12-23(28)26-20(19)11-13-24(26)31-18-8-6-17(7-9-18)21-14-22(21)27(29)30/h3-10,12,21-22,24H,11,13-14H2,1-2H3,(H,29,30)
InChIKeyFDCZYRLQBGTLJB-UHFFFAOYSA-N
MW416.49 g/mol
LogP6.36
Rot. Bonds5

About 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 126626764) has the molecular formula C27H25FO3 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID126626764
Molecular FormulaC27H25FO3
Molecular Weight416.49 g/mol
Exact Mass416.18
IUPAC Name2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C27H25FO3/c1-15-4-3-5-16(2)25(15)19-10-12-23(28)26-20(19)11-13-24(26)31-18-8-6-17(7-9-18)21-14-22(21)27(29)30/h3-10,12,21-22,24H,11,13-14H2,1-2H3,(H,29,30)
InChIKeyFDCZYRLQBGTLJB-UHFFFAOYSA-N
XLogP6.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 126626764) is 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is Cc1cccc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc(C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FDCZYRLQBGTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO3/c1-15-4-3-5-16(2)25(15)19-10-12-23(28)26-20(19)11-13-24(26)31-18-8-6-17(7-9-18)21-14-22(21)27(29)30/h3-10,12,21-22,24H,11,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 416.49 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126626764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).