2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide

C20H19ClN2O5 — CID 164611020

IUPAC2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide
SMILESCOc1cc(/C=C/c2ccc(NC(=O)CCl)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H19ClN2O5/c1-27-17-11-15(18(9-10-23(25)26)19(12-17)28-2)6-3-14-4-7-16(8-5-14)22-20(24)13-21/h3-12H,13H2,1-2H3,(H,22,24)/b6-3+,10-9+
InChIKeyXJRZRCMZZKCGAB-YGTBBBQQSA-N
MW402.83 g/mol
LogP4.30
Rot. Bonds8

About 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide

2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide (PubChem CID 164611020) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide
PubChem CID164611020
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide
SMILESCOc1cc(/C=C/c2ccc(NC(=O)CCl)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H19ClN2O5/c1-27-17-11-15(18(9-10-23(25)26)19(12-17)28-2)6-3-14-4-7-16(8-5-14)22-20(24)13-21/h3-12H,13H2,1-2H3,(H,22,24)/b6-3+,10-9+
InChIKeyXJRZRCMZZKCGAB-YGTBBBQQSA-N
XLogP4.30
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]pentanamide
CID 164623572
[4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate
CID 57397686
3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-ethylprop-2-enamide
CID 174654961
(E)-N-butyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495784
1,5-dimethoxy-3-nitro-2-[(E)-2-nitroethenyl]benzene
CID 1421523
(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
CID 57399349
2-chloro-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl]acetamide
CID 10151889
2-chloro-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 13013378
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 54581750
(E)-N-cyclohexyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495781

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide (CID 164611020) is 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide is COc1cc(/C=C/c2ccc(NC(=O)CCl)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide?
The InChIKey is XJRZRCMZZKCGAB-YGTBBBQQSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-27-17-11-15(18(9-10-23(25)26)19(12-17)28-2)6-3-14-4-7-16(8-5-14)22-20(24)13-21/h3-12H,13H2,1-2H3,(H,22,24)/b6-3+,10-9+.
What are the key properties of 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide?
2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide has a molecular weight of 402.83 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(E)-2-[3,5-dimethoxy-2-[(E)-2-nitroethenyl]phenyl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 164611020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).