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

C19H16BrFO3 — CID 90025204

IUPAC1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(O[C@@H]3CCc4c(Br)ccc(F)c43)c2)CC1
InChIInChI=1S/C19H16BrFO3/c20-14-5-6-15(21)17-13(14)4-7-16(17)24-12-3-1-2-11(10-12)19(8-9-19)18(22)23/h1-3,5-6,10,16H,4,7-9H2,(H,22,23)/t16-/m1/s1
InChIKeyJZQBLTPOTAATKO-MRXNPFEDSA-N
MW391.24 g/mol
LogP4.77
Rot. Bonds4

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

1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90025204) has the molecular formula C19H16BrFO3 and a molecular weight of 391.24 g/mol. Its IUPAC name is 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90025204
Molecular FormulaC19H16BrFO3
Molecular Weight391.24 g/mol
Exact Mass390.03
IUPAC Name1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(O[C@@H]3CCc4c(Br)ccc(F)c43)c2)CC1
InChIInChI=1S/C19H16BrFO3/c20-14-5-6-15(21)17-13(14)4-7-16(17)24-12-3-1-2-11(10-12)19(8-9-19)18(22)23/h1-3,5-6,10,16H,4,7-9H2,(H,22,23)/t16-/m1/s1
InChIKeyJZQBLTPOTAATKO-MRXNPFEDSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 57835824
(1'R,3R)-5-[3-bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 67361939
2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 72699703
5-[3-Bromo-4-(trifluoromethyl)phenoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 77273133
(1S,2S)-2-[4-((R)-4-Bromo-7-fluoro-indan-1-yloxy)-phenyl]-cyclopropanecarboxylic acid ethyl ester
CID 86703877
trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 89933333
ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 89933336
trans-ethyl (1R,2R)-2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
CID 90025274
ethyl 2-[4-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]cyclopropane-1-carboxylate
CID 90025275
2-[(3S)-6-[(4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 117965865
[(S)-6-((R)-4-bromo-7-fluoroindan-1-yloxy)-2,3-dihydrobenzo-furan-3-yl]-acetic acid
CID 117965908
2-[6-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 117965949

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 90025204) is 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cccc(O[C@@H]3CCc4c(Br)ccc(F)c43)c2)CC1.
What is the InChIKey of 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JZQBLTPOTAATKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16BrFO3/c20-14-5-6-15(21)17-13(14)4-7-16(17)24-12-3-1-2-11(10-12)19(8-9-19)18(22)23/h1-3,5-6,10,16H,4,7-9H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 391.24 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1R)-4-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90025204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).