[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate

C17H18NO7P — CID 68977103

IUPAC[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate
SMILESCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2)ccc1OP(=O)(OC)OC
InChIInChI=1S/C17H18NO7P/c1-22-17-12-14(8-11-16(17)25-26(21,23-2)24-3)5-4-13-6-9-15(10-7-13)18(19)20/h4-12H,1-3H3
InChIKeyDLNREWCTKPUIGB-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.55
Rot. Bonds8

About [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate

[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate (PubChem CID 68977103) has the molecular formula C17H18NO7P and a molecular weight of 379.31 g/mol. Its IUPAC name is [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate.

Molecular Properties

Compound Name[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate
PubChem CID68977103
Molecular FormulaC17H18NO7P
Molecular Weight379.31 g/mol
Exact Mass379.08
IUPAC Name[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate
SMILESCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2)ccc1OP(=O)(OC)OC
InChIInChI=1S/C17H18NO7P/c1-22-17-12-14(8-11-16(17)25-26(21,23-2)24-3)5-4-13-6-9-15(10-7-13)18(19)20/h4-12H,1-3H3
InChIKeyDLNREWCTKPUIGB-UHFFFAOYSA-N
XLogP4.55
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
CID 87641751
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 10503390
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate?
The IUPAC name of [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate (CID 68977103) is [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate.
What is the SMILES notation for [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate?
The canonical SMILES for [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate is COc1cc(C=Cc2ccc([N+](=O)[O-])cc2)ccc1OP(=O)(OC)OC.
What is the InChIKey of [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate?
The InChIKey is DLNREWCTKPUIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO7P/c1-22-17-12-14(8-11-16(17)25-26(21,23-2)24-3)5-4-13-6-9-15(10-7-13)18(19)20/h4-12H,1-3H3.
What are the key properties of [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate?
[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate has a molecular weight of 379.31 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate is sourced from PubChem (CID 68977103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).