cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate

C24H27NO4 — CID 88742789

IUPACcis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=NOCC2CC2)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H27NO4/c1-24(2)21(14-25-28-16-17-11-12-17)22(24)23(26)27-15-18-7-6-10-20(13-18)29-19-8-4-3-5-9-19/h3-10,13-14,17,21-22H,11-12,15-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyPFVHYZPMYZPQDI-YADHBBJMSA-N
MW393.48 g/mol
LogP5.21
Rot. Bonds9

About cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88742789) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88742789
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namecis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=NOCC2CC2)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H27NO4/c1-24(2)21(14-25-28-16-17-11-12-17)22(24)23(26)27-15-18-7-6-10-20(13-18)29-19-8-4-3-5-9-19/h3-10,13-14,17,21-22H,11-12,15-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyPFVHYZPMYZPQDI-YADHBBJMSA-N
XLogP5.21
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88710022
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(1R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 173438967
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
cis-(3-phenylsulfanylphenyl)methyl (1R,3R)-3-(2,2-dimethylpropoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54112693
[3-(4-fluorophenoxy)phenyl]methyl 3-[2-(2-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 165340435
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
(3-phenoxyphenyl)methyl 2-formyl-1-methylcyclopropane-1-carboxylate
CID 140969500

Frequently Asked Questions

What is the IUPAC name of cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88742789) is cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=NOCC2CC2)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PFVHYZPMYZPQDI-YADHBBJMSA-N. The full InChI is InChI=1S/C24H27NO4/c1-24(2)21(14-25-28-16-17-11-12-17)22(24)23(26)27-15-18-7-6-10-20(13-18)29-19-8-4-3-5-9-19/h3-10,13-14,17,21-22H,11-12,15-16H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88742789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).