[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate

C24H21Cl2NO3 — CID 20568944

IUPAC[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
SMILESCC(C=C(Cl)Cl)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C1=CCC1
InChIInChI=1S/C24H21Cl2NO3/c1-16(13-22(25)26)23(17-7-5-8-17)24(28)30-21(15-27)18-9-6-12-20(14-18)29-19-10-3-2-4-11-19/h2-4,6-7,9-14,16,21,23H,5,8H2,1H3
InChIKeyLMCLCLZWAOFRFC-UHFFFAOYSA-N
MW442.34 g/mol
LogP6.88
Rot. Bonds8

About [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate

[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate (PubChem CID 20568944) has the molecular formula C24H21Cl2NO3 and a molecular weight of 442.34 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
PubChem CID20568944
Molecular FormulaC24H21Cl2NO3
Molecular Weight442.34 g/mol
Exact Mass441.09
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
SMILESCC(C=C(Cl)Cl)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C1=CCC1
InChIInChI=1S/C24H21Cl2NO3/c1-16(13-22(25)26)23(17-7-5-8-17)24(28)30-21(15-27)18-9-6-12-20(14-18)29-19-10-3-2-4-11-19/h2-4,6-7,9-14,16,21,23H,5,8H2,1H3
InChIKeyLMCLCLZWAOFRFC-UHFFFAOYSA-N
XLogP6.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141003644
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate (CID 20568944) is [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate is CC(C=C(Cl)Cl)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C1=CCC1.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate?
The InChIKey is LMCLCLZWAOFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO3/c1-16(13-22(25)26)23(17-7-5-8-17)24(28)30-21(15-27)18-9-6-12-20(14-18)29-19-10-3-2-4-11-19/h2-4,6-7,9-14,16,21,23H,5,8H2,1H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate?
[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate has a molecular weight of 442.34 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate is sourced from PubChem (CID 20568944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).