4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde

C17H14N2O7 — CID 126099639

IUPAC4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O7/c1-3-4-12-7-11(10-20)8-16(25-2)17(12)26-15-6-5-13(18(21)22)9-14(15)19(23)24/h3,5-10H,1,4H2,2H3
InChIKeyZSXDORPQLAVGMO-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.84
Rot. Bonds8

About 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde

4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde (PubChem CID 126099639) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
PubChem CID126099639
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O7/c1-3-4-12-7-11(10-20)8-16(25-2)17(12)26-15-6-5-13(18(21)22)9-14(15)19(23)24/h3,5-10H,1,4H2,2H3
InChIKeyZSXDORPQLAVGMO-UHFFFAOYSA-N
XLogP3.84
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
CID 126117483
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 124526259
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126089549
(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
3-[9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126097744
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126089983
9-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126084592
[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol
CID 126128858
4-methoxy-3-nitrobenzaldehyde
CID 700608
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
(5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126086116

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde?
The IUPAC name of 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde (CID 126099639) is 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde.
What is the SMILES notation for 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde?
The canonical SMILES for 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde is C=CCc1cc(C=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde?
The InChIKey is ZSXDORPQLAVGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-3-4-12-7-11(10-20)8-16(25-2)17(12)26-15-6-5-13(18(21)22)9-14(15)19(23)24/h3,5-10H,1,4H2,2H3.
What are the key properties of 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde?
4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde has a molecular weight of 358.31 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde is sourced from PubChem (CID 126099639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).