cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid

C21H24O5 — CID 130386864

IUPACcis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC(C)C)cc(-c2ccc(OC[C@@H]3C[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C21H24O5/c1-13(2)26-19-9-15(8-18(11-19)24-3)14-4-6-17(7-5-14)25-12-16-10-20(16)21(22)23/h4-9,11,13,16,20H,10,12H2,1-3H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyPNDYBVKISBANTH-OXJNMPFZSA-N
MW356.42 g/mol
LogP4.25
Rot. Bonds8

About cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 130386864) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID130386864
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namecis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC(C)C)cc(-c2ccc(OC[C@@H]3C[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C21H24O5/c1-13(2)26-19-9-15(8-18(11-19)24-3)14-4-6-17(7-5-14)25-12-16-10-20(16)21(22)23/h4-9,11,13,16,20H,10,12H2,1-3H3,(H,22,23)/t16-,20+/m0/s1
InChIKeyPNDYBVKISBANTH-OXJNMPFZSA-N
XLogP4.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
cis-(1R,2R)-2-[[4-(2,3-difluoro-5-propan-2-yloxyphenyl)-2-fluorophenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386955
2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547454
cis-(1R,2R)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropane-1-carboxylic acid
CID 130387038
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
2-[[4-(5-cyclobutyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386999
cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate
CID 142476791
cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate
CID 118946967
cis-(1R,2R)-2-[[4-(5-cyclopentyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 135359405
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386989
cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 130386930

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 130386864) is cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid is COc1cc(OC(C)C)cc(-c2ccc(OC[C@@H]3C[C@H]3C(=O)O)cc2)c1.
What is the InChIKey of cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is PNDYBVKISBANTH-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H24O5/c1-13(2)26-19-9-15(8-18(11-19)24-3)14-4-6-17(7-5-14)25-12-16-10-20(16)21(22)23/h4-9,11,13,16,20H,10,12H2,1-3H3,(H,22,23)/t16-,20+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).