(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate

C16H10N2O7 — CID 10688650

IUPAC(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate
SMILESCOc1ccc(C#CC(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O7/c1-24-13-6-2-11(3-7-13)4-9-16(19)25-15-8-5-12(17(20)21)10-14(15)18(22)23/h2-3,5-8,10H,1H3
InChIKeyLZRUBBCKSCPIJD-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.47
Rot. Bonds4

About (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate

(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate (PubChem CID 10688650) has the molecular formula C16H10N2O7 and a molecular weight of 342.26 g/mol. Its IUPAC name is (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate
PubChem CID10688650
Molecular FormulaC16H10N2O7
Molecular Weight342.26 g/mol
Exact Mass342.05
IUPAC Name(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate
SMILESCOc1ccc(C#CC(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O7/c1-24-13-6-2-11(3-7-13)4-9-16(19)25-15-8-5-12(17(20)21)10-14(15)18(22)23/h2-3,5-8,10H,1H3
InChIKeyLZRUBBCKSCPIJD-UHFFFAOYSA-N
XLogP2.47
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
CID 154710639
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
(2-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962
(2,4-dinitrophenyl) pentanoate
CID 71404931

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate?
The IUPAC name of (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate (CID 10688650) is (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate.
What is the SMILES notation for (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate?
The canonical SMILES for (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate is COc1ccc(C#CC(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate?
The InChIKey is LZRUBBCKSCPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O7/c1-24-13-6-2-11(3-7-13)4-9-16(19)25-15-8-5-12(17(20)21)10-14(15)18(22)23/h2-3,5-8,10H,1H3.
What are the key properties of (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate?
(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate has a molecular weight of 342.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate is sourced from PubChem (CID 10688650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).