[cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

C26H21NO5 — CID 10002630

IUPAC[cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2C(=O)C=CC2=O)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H21NO5/c1-26(2)20(14-19-21(28)11-12-22(19)29)24(26)25(30)32-23(15-27)16-7-6-10-18(13-16)31-17-8-4-3-5-9-17/h3-14,20,23-24H,1-2H3
InChIKeyPGOOLWXJQGRELT-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.49
Rot. Bonds6

About [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 10002630) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID10002630
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C2C(=O)C=CC2=O)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H21NO5/c1-26(2)20(14-19-21(28)11-12-22(19)29)24(26)25(30)32-23(15-27)16-7-6-10-18(13-16)31-17-8-4-3-5-9-17/h3-14,20,23-24H,1-2H3
InChIKeyPGOOLWXJQGRELT-UHFFFAOYSA-N
XLogP4.49
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3-oxo-3-phenoxyprop-1-enyl)cyclopropane-1-carboxylate
CID 54057178
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
[cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-[(Z)-2-nitroethenyl]cyclopropane-1-carboxylate
CID 10318339
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 10002630) is [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C2C(=O)C=CC2=O)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PGOOLWXJQGRELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-26(2)20(14-19-21(28)11-12-22(19)29)24(26)25(30)32-23(15-27)16-7-6-10-18(13-16)31-17-8-4-3-5-9-17/h3-14,20,23-24H,1-2H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 3-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 10002630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).