trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid

C18H15NO4 — CID 71157653

IUPACtrans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid
SMILESCc1cc(C#N)ccc1Oc1cccc(O[C@@H]2C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H15NO4/c1-11-7-12(10-19)5-6-16(11)22-13-3-2-4-14(8-13)23-17-9-15(17)18(20)21/h2-8,15,17H,9H2,1H3,(H,20,21)/t15-,17-/m1/s1
InChIKeyLPBIMOHHTTZJQB-NVXWUHKLSA-N
MW309.32 g/mol
LogP3.51
Rot. Bonds5

About trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 71157653) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid
PubChem CID71157653
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Nametrans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid
SMILESCc1cc(C#N)ccc1Oc1cccc(O[C@@H]2C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H15NO4/c1-11-7-12(10-19)5-6-16(11)22-13-3-2-4-14(8-13)23-17-9-15(17)18(20)21/h2-8,15,17H,9H2,1H3,(H,20,21)/t15-,17-/m1/s1
InChIKeyLPBIMOHHTTZJQB-NVXWUHKLSA-N
XLogP3.51
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid (CID 71157653) is trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid is Cc1cc(C#N)ccc1Oc1cccc(O[C@@H]2C[C@H]2C(=O)O)c1.
What is the InChIKey of trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid?
The InChIKey is LPBIMOHHTTZJQB-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-7-12(10-19)5-6-16(11)22-13-3-2-4-14(8-13)23-17-9-15(17)18(20)21/h2-8,15,17H,9H2,1H3,(H,20,21)/t15-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[3-(4-cyano-2-methylphenoxy)phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71157653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).