(4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H20N2O8 — CID 27314652

IUPAC(4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H20N2O8/c1-27-16-8-12(9-17(28-2)19(16)29-3)4-7-18(23)30-11-14-6-5-13(20(21)24)10-15(14)22(25)26/h4-10H,11H2,1-3H3,(H2,21,24)/b7-4+
InChIKeyXCEFYWAAWUDIGU-QPJJXVBHSA-N
MW416.39 g/mol
LogP2.48
Rot. Bonds9

About (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

(4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 27314652) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID27314652
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H20N2O8/c1-27-16-8-12(9-17(28-2)19(16)29-3)4-7-18(23)30-11-14-6-5-13(20(21)24)10-15(14)22(25)26/h4-10H,11H2,1-3H3,(H2,21,24)/b7-4+
InChIKeyXCEFYWAAWUDIGU-QPJJXVBHSA-N
XLogP2.48
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 27314652) is (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is XCEFYWAAWUDIGU-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-27-16-8-12(9-17(28-2)19(16)29-3)4-7-18(23)30-11-14-6-5-13(20(21)24)10-15(14)22(25)26/h4-10H,11H2,1-3H3,(H2,21,24)/b7-4+.
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 416.39 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 27314652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).