cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

C20H20ClFO4 — CID 130386982

IUPACcis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1cc(Cl)cc(-c2ccc(OC[C@H]3C[C@@H]3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H20ClFO4/c1-11(2)26-16-6-13(5-15(21)9-16)12-3-4-19(18(22)8-12)25-10-14-7-17(14)20(23)24/h3-6,8-9,11,14,17H,7,10H2,1-2H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyJVSCTNXXCARCKC-PBHICJAKSA-N
MW378.83 g/mol
LogP5.03
Rot. Bonds7

About cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 130386982) has the molecular formula C20H20ClFO4 and a molecular weight of 378.83 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID130386982
Molecular FormulaC20H20ClFO4
Molecular Weight378.83 g/mol
Exact Mass378.10
IUPAC Namecis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Oc1cc(Cl)cc(-c2ccc(OC[C@H]3C[C@@H]3C(=O)O)c(F)c2)c1
InChIInChI=1S/C20H20ClFO4/c1-11(2)26-16-6-13(5-15(21)9-16)12-3-4-19(18(22)8-12)25-10-14-7-17(14)20(23)24/h3-6,8-9,11,14,17H,7,10H2,1-2H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyJVSCTNXXCARCKC-PBHICJAKSA-N
XLogP5.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid (CID 130386982) is cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is CC(C)Oc1cc(Cl)cc(-c2ccc(OC[C@H]3C[C@@H]3C(=O)O)c(F)c2)c1.
What is the InChIKey of cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JVSCTNXXCARCKC-PBHICJAKSA-N. The full InChI is InChI=1S/C20H20ClFO4/c1-11(2)26-16-6-13(5-15(21)9-16)12-3-4-19(18(22)8-12)25-10-14-7-17(14)20(23)24/h3-6,8-9,11,14,17H,7,10H2,1-2H3,(H,23,24)/t14-,17+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 378.83 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[4-(3-chloro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).