(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C28H25NO3 — CID 54012056

IUPAC(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1C(C#N)=Cc1ccccc1
InChIInChI=1S/C28H25NO3/c1-28(2)25(22(18-29)16-20-10-5-3-6-11-20)26(28)27(30)31-19-21-12-9-15-24(17-21)32-23-13-7-4-8-14-23/h3-17,25-26H,19H2,1-2H3
InChIKeyKTAUGTVQBFJTLL-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.40
Rot. Bonds7

About (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54012056) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54012056
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1C(C#N)=Cc1ccccc1
InChIInChI=1S/C28H25NO3/c1-28(2)25(22(18-29)16-20-10-5-3-6-11-20)26(28)27(30)31-19-21-12-9-15-24(17-21)32-23-13-7-4-8-14-23/h3-17,25-26H,19H2,1-2H3
InChIKeyKTAUGTVQBFJTLL-UHFFFAOYSA-N
XLogP6.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
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
sodium [2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
CID 87423584
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70577671
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
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88742789
(3-phenoxyphenyl)methyl 3-fluoro-4-phenylbut-3-enoate
CID 54525340
(3-phenoxyphenyl)methyl (E)-3-methyl-4-phenyl-2-propan-2-ylbut-3-enoate
CID 12895331
(3-phenoxyphenyl)methyl 3-[(methoxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 56983106

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54012056) is (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1C(C#N)=Cc1ccccc1.
What is the InChIKey of (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KTAUGTVQBFJTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-28(2)25(22(18-29)16-20-10-5-3-6-11-20)26(28)27(30)31-19-21-12-9-15-24(17-21)32-23-13-7-4-8-14-23/h3-17,25-26H,19H2,1-2H3.
What are the key properties of (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54012056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).