methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate

C14H15NO8 — CID 26435268

IUPACmethyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO8/c1-20-11-6-9(4-5-13(16)21-2)10(15(18)19)7-12(11)23-8-14(17)22-3/h4-7H,8H2,1-3H3/b5-4+
InChIKeyJWGWTCFRPKSNFN-SNAWJCMRSA-N
MW325.27 g/mol
LogP1.34
Rot. Bonds7

About methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate

methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate (PubChem CID 26435268) has the molecular formula C14H15NO8 and a molecular weight of 325.27 g/mol. Its IUPAC name is methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
PubChem CID26435268
Molecular FormulaC14H15NO8
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Namemethyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO8/c1-20-11-6-9(4-5-13(16)21-2)10(15(18)19)7-12(11)23-8-14(17)22-3/h4-7H,8H2,1-3H3/b5-4+
InChIKeyJWGWTCFRPKSNFN-SNAWJCMRSA-N
XLogP1.34
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
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

methyl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxy-5-nitrophenoxy]acetate
CID 168533162
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9448484
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate (CID 26435268) is methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(OC)c(OCC(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate?
The InChIKey is JWGWTCFRPKSNFN-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15NO8/c1-20-11-6-9(4-5-13(16)21-2)10(15(18)19)7-12(11)23-8-14(17)22-3/h4-7H,8H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate?
methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate has a molecular weight of 325.27 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 26435268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).