(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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Related Compounds

(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
4-ethyl-3-nitrobenzamide
CID 57169483
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2489823
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537

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).