3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid

C18H15NO8 — CID 70156329

IUPAC3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15NO8/c1-25-11-16(17(20)21)15-5-3-2-4-12(15)10-26-18(22)27-14-8-6-13(7-9-14)19(23)24/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyQCAWDGSLIYNBEM-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.38
Rot. Bonds7

About 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid

3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid (PubChem CID 70156329) has the molecular formula C18H15NO8 and a molecular weight of 373.32 g/mol. Its IUPAC name is 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid
PubChem CID70156329
Molecular FormulaC18H15NO8
Molecular Weight373.32 g/mol
Exact Mass373.08
IUPAC Name3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15NO8/c1-25-11-16(17(20)21)15-5-3-2-4-12(15)10-26-18(22)27-14-8-6-13(7-9-14)19(23)24/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyQCAWDGSLIYNBEM-UHFFFAOYSA-N
XLogP3.38
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate
CID 70101379
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
CID 130467582
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
CID 178080051
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid (CID 70156329) is 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid is COC=C(C(=O)O)c1ccccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is QCAWDGSLIYNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO8/c1-25-11-16(17(20)21)15-5-3-2-4-12(15)10-26-18(22)27-14-8-6-13(7-9-14)19(23)24/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid?
3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 373.32 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70156329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).