N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide

C27H23ClN2O4 — CID 85089554

IUPACN-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide
SMILESCC(C)(C)C(NC(=O)c1cccc(Oc2cccc(Cl)c2)c1)=C(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23ClN2O4/c1-27(2,3)25(22(15-29)17-10-11-23-24(13-17)33-16-32-23)30-26(31)18-6-4-8-20(12-18)34-21-9-5-7-19(28)14-21/h4-14H,16H2,1-3H3,(H,30,31)
InChIKeySPYDEQHWPQMFAX-UHFFFAOYSA-N
MW474.94 g/mol
LogP6.57
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide

N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide (PubChem CID 85089554) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide
PubChem CID85089554
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide
SMILESCC(C)(C)C(NC(=O)c1cccc(Oc2cccc(Cl)c2)c1)=C(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23ClN2O4/c1-27(2,3)25(22(15-29)17-10-11-23-24(13-17)33-16-32-23)30-26(31)18-6-4-8-20(12-18)34-21-9-5-7-19(28)14-21/h4-14H,16H2,1-3H3,(H,30,31)
InChIKeySPYDEQHWPQMFAX-UHFFFAOYSA-N
XLogP6.57
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide (CID 85089554) is N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide is CC(C)(C)C(NC(=O)c1cccc(Oc2cccc(Cl)c2)c1)=C(C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide?
The InChIKey is SPYDEQHWPQMFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-27(2,3)25(22(15-29)17-10-11-23-24(13-17)33-16-32-23)30-26(31)18-6-4-8-20(12-18)34-21-9-5-7-19(28)14-21/h4-14H,16H2,1-3H3,(H,30,31).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide?
N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide has a molecular weight of 474.94 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide is sourced from PubChem (CID 85089554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).