1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate

C31H38Cl2N2O5 — CID 70429805

IUPAC1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate
SMILESCOc1ccc(C(C#N)(CCCN(C)CC(C)OC(=O)C=C(C(C)=O)c2cccc(Cl)c2Cl)C(C)C)cc1OC
InChIInChI=1S/C31H38Cl2N2O5/c1-20(2)31(19-34,23-12-13-27(38-6)28(16-23)39-7)14-9-15-35(5)18-21(3)40-29(37)17-25(22(4)36)24-10-8-11-26(32)30(24)33/h8,10-13,16-17,20-21H,9,14-15,18H2,1-7H3
InChIKeyNTZKBBKOQVPETQ-UHFFFAOYSA-N
MW589.56 g/mol
LogP6.74
Rot. Bonds14

About 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate

1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate (PubChem CID 70429805) has the molecular formula C31H38Cl2N2O5 and a molecular weight of 589.56 g/mol. Its IUPAC name is 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate.

Molecular Properties

Compound Name1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate
PubChem CID70429805
Molecular FormulaC31H38Cl2N2O5
Molecular Weight589.56 g/mol
Exact Mass588.22
IUPAC Name1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate
SMILESCOc1ccc(C(C#N)(CCCN(C)CC(C)OC(=O)C=C(C(C)=O)c2cccc(Cl)c2Cl)C(C)C)cc1OC
InChIInChI=1S/C31H38Cl2N2O5/c1-20(2)31(19-34,23-12-13-27(38-6)28(16-23)39-7)14-9-15-35(5)18-21(3)40-29(37)17-25(22(4)36)24-10-8-11-26(32)30(24)33/h8,10-13,16-17,20-21H,9,14-15,18H2,1-7H3
InChIKeyNTZKBBKOQVPETQ-UHFFFAOYSA-N
XLogP6.74
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate?
The IUPAC name of 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate (CID 70429805) is 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate.
What is the SMILES notation for 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate?
The canonical SMILES for 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate is COc1ccc(C(C#N)(CCCN(C)CC(C)OC(=O)C=C(C(C)=O)c2cccc(Cl)c2Cl)C(C)C)cc1OC.
What is the InChIKey of 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate?
The InChIKey is NTZKBBKOQVPETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N2O5/c1-20(2)31(19-34,23-12-13-27(38-6)28(16-23)39-7)14-9-15-35(5)18-21(3)40-29(37)17-25(22(4)36)24-10-8-11-26(32)30(24)33/h8,10-13,16-17,20-21H,9,14-15,18H2,1-7H3.
What are the key properties of 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate?
1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate has a molecular weight of 589.56 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl 3-(2,3-dichlorophenyl)-4-oxopent-2-enoate is sourced from PubChem (CID 70429805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).