1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene

C18H19NO5 — CID 10616322

IUPAC1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
SMILESCOc1cc(/C=C/c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H19NO5/c1-12-5-6-13(9-15(12)19(20)21)7-8-14-10-16(22-2)18(24-4)17(11-14)23-3/h5-11H,1-4H3/b8-7+
InChIKeyMPBVCUZKCUKDFG-BQYQJAHWSA-N
MW329.35 g/mol
LogP4.10
Rot. Bonds6

About 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene

1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene (PubChem CID 10616322) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
PubChem CID10616322
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
SMILESCOc1cc(/C=C/c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H19NO5/c1-12-5-6-13(9-15(12)19(20)21)7-8-14-10-16(22-2)18(24-4)17(11-14)23-3/h5-11H,1-4H3/b8-7+
InChIKeyMPBVCUZKCUKDFG-BQYQJAHWSA-N
XLogP4.10
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 19688317
1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190
tert-butyl-[5-[(Z)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]-2-methoxyphenoxy]-dimethylsilane
CID 59904656
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
CID 43532195
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
(E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 135360114
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene (CID 10616322) is 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene is COc1cc(/C=C/c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene?
The InChIKey is MPBVCUZKCUKDFG-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12-5-6-13(9-15(12)19(20)21)7-8-14-10-16(22-2)18(24-4)17(11-14)23-3/h5-11H,1-4H3/b8-7+.
What are the key properties of 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene?
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene has a molecular weight of 329.35 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 10616322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).