trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid

C21H23FO3 — CID 130387004

IUPACtrans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1ccc(F)c(-c2ccc(CC[C@H]3C[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C21H23FO3/c1-13(2)25-17-9-10-20(22)18(12-17)15-6-3-14(4-7-15)5-8-16-11-19(16)21(23)24/h3-4,6-7,9-10,12-13,16,19H,5,8,11H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyCAQKRCFNBWPUDS-QFBILLFUSA-N
MW342.41 g/mol
LogP4.93
Rot. Bonds7

About trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 130387004) has the molecular formula C21H23FO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
PubChem CID130387004
Molecular FormulaC21H23FO3
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Nametrans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1ccc(F)c(-c2ccc(CC[C@H]3C[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C21H23FO3/c1-13(2)25-17-9-10-20(22)18(12-17)15-6-3-14(4-7-15)5-8-16-11-19(16)21(23)24/h3-4,6-7,9-10,12-13,16,19H,5,8,11H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyCAQKRCFNBWPUDS-QFBILLFUSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid (CID 130387004) is trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid is CC(C)Oc1ccc(F)c(-c2ccc(CC[C@H]3C[C@H]3C(=O)O)cc2)c1.
What is the InChIKey of trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is CAQKRCFNBWPUDS-QFBILLFUSA-N. The full InChI is InChI=1S/C21H23FO3/c1-13(2)25-17-9-10-20(22)18(12-17)15-6-3-14(4-7-15)5-8-16-11-19(16)21(23)24/h3-4,6-7,9-10,12-13,16,19H,5,8,11H2,1-2H3,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 342.41 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130387004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).