[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

C30H27Cl2N3O7 — CID 171356339

IUPAC[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C(=O)OCc2cn(CC(=O)c3ccc(Cl)c(Cl)c3)nn2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C30H27Cl2N3O7/c1-38-26-9-5-18(12-28(26)40-3)11-22(19-7-10-27(39-2)29(14-19)41-4)30(37)42-17-21-15-35(34-33-21)16-25(36)20-6-8-23(31)24(32)13-20/h5-15H,16-17H2,1-4H3/b22-11+
InChIKeyLEKPMRUPYXSUCC-SSDVNMTOSA-N
MW612.47 g/mol
LogP5.79
Rot. Bonds12

About [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 171356339) has the molecular formula C30H27Cl2N3O7 and a molecular weight of 612.47 g/mol. Its IUPAC name is [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID171356339
Molecular FormulaC30H27Cl2N3O7
Molecular Weight612.47 g/mol
Exact Mass611.12
IUPAC Name[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C(=O)OCc2cn(CC(=O)c3ccc(Cl)c(Cl)c3)nn2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C30H27Cl2N3O7/c1-38-26-9-5-18(12-28(26)40-3)11-22(19-7-10-27(39-2)29(14-19)41-4)30(37)42-17-21-15-35(34-33-21)16-25(36)20-6-8-23(31)24(32)13-20/h5-15H,16-17H2,1-4H3/b22-11+
InChIKeyLEKPMRUPYXSUCC-SSDVNMTOSA-N
XLogP5.79
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (CID 171356339) is [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C(/C(=O)OCc2cn(CC(=O)c3ccc(Cl)c(Cl)c3)nn2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LEKPMRUPYXSUCC-SSDVNMTOSA-N. The full InChI is InChI=1S/C30H27Cl2N3O7/c1-38-26-9-5-18(12-28(26)40-3)11-22(19-7-10-27(39-2)29(14-19)41-4)30(37)42-17-21-15-35(34-33-21)16-25(36)20-6-8-23(31)24(32)13-20/h5-15H,16-17H2,1-4H3/b22-11+.
What are the key properties of [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 612.47 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 171356339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).