methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate

C18H15N3O11 — CID 6476208

IUPACmethyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(Oc2cc(/C=C/[N+](=O)[O-])cc(OC)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O11/c1-30-14-7-10(3-4-19(24)25)8-15(17(14)23)32-18-12(20(26)27)5-11(9-16(22)31-2)6-13(18)21(28)29/h3-8,23H,9H2,1-2H3/b4-3+
InChIKeyDDIPMEDKXKFUGM-ONEGZZNKSA-N
MW449.33 g/mol
LogP2.97
Rot. Bonds9

About methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate

methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate (PubChem CID 6476208) has the molecular formula C18H15N3O11 and a molecular weight of 449.33 g/mol. Its IUPAC name is methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate
PubChem CID6476208
Molecular FormulaC18H15N3O11
Molecular Weight449.33 g/mol
Exact Mass449.07
IUPAC Namemethyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(Oc2cc(/C=C/[N+](=O)[O-])cc(OC)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O11/c1-30-14-7-10(3-4-19(24)25)8-15(17(14)23)32-18-12(20(26)27)5-11(9-16(22)31-2)6-13(18)21(28)29/h3-8,23H,9H2,1-2H3/b4-3+
InChIKeyDDIPMEDKXKFUGM-ONEGZZNKSA-N
XLogP2.97
TPSA194.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol
CID 1494561
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 172713269
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515581

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate?
The IUPAC name of methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate (CID 6476208) is methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(Oc2cc(/C=C/[N+](=O)[O-])cc(OC)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate?
The InChIKey is DDIPMEDKXKFUGM-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15N3O11/c1-30-14-7-10(3-4-19(24)25)8-15(17(14)23)32-18-12(20(26)27)5-11(9-16(22)31-2)6-13(18)21(28)29/h3-8,23H,9H2,1-2H3/b4-3+.
What are the key properties of methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate?
methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate has a molecular weight of 449.33 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate is sourced from PubChem (CID 6476208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).