methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate

C19H17Cl2NO2 — CID 175125595

IUPACmethyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(C=C(C)C)C=C(Cl)C(c2ccccc2)=C(Cl)C1C#N
InChIInChI=1S/C19H17Cl2NO2/c1-12(2)9-19(18(23)24-3)10-15(20)16(17(21)14(19)11-22)13-7-5-4-6-8-13/h4-10,14H,1-3H3
InChIKeySUHFFOMGNPPESE-UHFFFAOYSA-N
MW362.26 g/mol
LogP5.04
Rot. Bonds3

About methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate

methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175125595) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175125595
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Namemethyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(C=C(C)C)C=C(Cl)C(c2ccccc2)=C(Cl)C1C#N
InChIInChI=1S/C19H17Cl2NO2/c1-12(2)9-19(18(23)24-3)10-15(20)16(17(21)14(19)11-22)13-7-5-4-6-8-13/h4-10,14H,1-3H3
InChIKeySUHFFOMGNPPESE-UHFFFAOYSA-N
XLogP5.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 175125595) is methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(C=C(C)C)C=C(Cl)C(c2ccccc2)=C(Cl)C1C#N.
What is the InChIKey of methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SUHFFOMGNPPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-12(2)9-19(18(23)24-3)10-15(20)16(17(21)14(19)11-22)13-7-5-4-6-8-13/h4-10,14H,1-3H3.
What are the key properties of methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 362.26 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-6-cyano-1-(2-methylprop-1-enyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175125595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).