[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol

C17H16N2O7 — CID 126117483

IUPAC[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
SMILESC=CCc1cc(CO)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7/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/h3,5-9,20H,1,4,10H2,2H3
InChIKeyBHZVPMQQGZSKRO-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.52
Rot. Bonds8

About [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol

[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol (PubChem CID 126117483) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol.

Molecular Properties

Compound Name[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
PubChem CID126117483
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
SMILESC=CCc1cc(CO)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7/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/h3,5-9,20H,1,4,10H2,2H3
InChIKeyBHZVPMQQGZSKRO-UHFFFAOYSA-N
XLogP3.52
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
CID 126099639
[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methanol
CID 126128858
[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methanol
CID 45371698
[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methanol
CID 126116017
(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
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
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
[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126128719
(NZ)-N-[[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 126091675
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126089549

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol?
The IUPAC name of [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol (CID 126117483) is [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol.
What is the SMILES notation for [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol?
The canonical SMILES for [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol is C=CCc1cc(CO)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol?
The InChIKey is BHZVPMQQGZSKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/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/h3,5-9,20H,1,4,10H2,2H3.
What are the key properties of [4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol?
[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol has a molecular weight of 360.32 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 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-enylphenyl]methanol is sourced from PubChem (CID 126117483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).