[3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate

C28H32N2O13 — CID 142756525

IUPAC[3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate
SMILESC=C(C(=O)Oc1ccc(Oc2ccc(OC(=O)C(=C)C(CCC)O[N+](=O)[O-])cc2OC)c(OC)c1)C(CCC)O[N+](=O)[O-]
InChIInChI=1S/C28H32N2O13/c1-7-9-21(42-29(33)34)17(3)27(31)39-19-11-13-23(25(15-19)37-5)41-24-14-12-20(16-26(24)38-6)40-28(32)18(4)22(10-8-2)43-30(35)36/h11-16,21-22H,3-4,7-10H2,1-2,5-6H3
InChIKeyKRSSMIIEITZJSY-UHFFFAOYSA-N
MW604.57 g/mol
LogP5.17
Rot. Bonds18

About [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate

[3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate (PubChem CID 142756525) has the molecular formula C28H32N2O13 and a molecular weight of 604.57 g/mol. Its IUPAC name is [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate.

Molecular Properties

Compound Name[3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate
PubChem CID142756525
Molecular FormulaC28H32N2O13
Molecular Weight604.57 g/mol
Exact Mass604.19
IUPAC Name[3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate
SMILESC=C(C(=O)Oc1ccc(Oc2ccc(OC(=O)C(=C)C(CCC)O[N+](=O)[O-])cc2OC)c(OC)c1)C(CCC)O[N+](=O)[O-]
InChIInChI=1S/C28H32N2O13/c1-7-9-21(42-29(33)34)17(3)27(31)39-19-11-13-23(25(15-19)37-5)41-24-14-12-20(16-26(24)38-6)40-28(32)18(4)22(10-8-2)43-30(35)36/h11-16,21-22H,3-4,7-10H2,1-2,5-6H3
InChIKeyKRSSMIIEITZJSY-UHFFFAOYSA-N
XLogP5.17
TPSA185.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl) nitroformate
CID 57088583
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(3,4-dimethoxyphenyl) 4-hydroxy-2-propyloctanoate
CID 23223347
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(3,4-dimethoxyphenyl) acetate
CID 593001
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
3-methoxy-4-(5-methoxy-2-nitrophenoxy)phenol
CID 163522418
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate
CID 71370967
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate?
The IUPAC name of [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate (CID 142756525) is [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate.
What is the SMILES notation for [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate?
The canonical SMILES for [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate is C=C(C(=O)Oc1ccc(Oc2ccc(OC(=O)C(=C)C(CCC)O[N+](=O)[O-])cc2OC)c(OC)c1)C(CCC)O[N+](=O)[O-].
What is the InChIKey of [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate?
The InChIKey is KRSSMIIEITZJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O13/c1-7-9-21(42-29(33)34)17(3)27(31)39-19-11-13-23(25(15-19)37-5)41-24-14-12-20(16-26(24)38-6)40-28(32)18(4)22(10-8-2)43-30(35)36/h11-16,21-22H,3-4,7-10H2,1-2,5-6H3.
What are the key properties of [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate?
[3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate has a molecular weight of 604.57 g/mol, XLogP of 5.17, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate is sourced from PubChem (CID 142756525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).