(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate

C16H11NO5 — CID 154710639

IUPAC(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
SMILESCOc1ccc(OC(=O)C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H11NO5/c1-21-14-7-9-15(10-8-14)22-16(18)11-4-12-2-5-13(6-3-12)17(19)20/h2-3,5-10H,1H3
InChIKeyGABBDLOMSBVTDT-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.56
Rot. Bonds3

About (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate

(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate (PubChem CID 154710639) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
PubChem CID154710639
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
SMILESCOc1ccc(OC(=O)C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H11NO5/c1-21-14-7-9-15(10-8-14)22-16(18)11-4-12-2-5-13(6-3-12)17(19)20/h2-3,5-10H,1H3
InChIKeyGABBDLOMSBVTDT-UHFFFAOYSA-N
XLogP2.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate
CID 10688650
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
CID 59291922
sodium (4-nitrophenyl) carbonate
CID 172808838
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate?
The IUPAC name of (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate (CID 154710639) is (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate.
What is the SMILES notation for (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate?
The canonical SMILES for (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate is COc1ccc(OC(=O)C#Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate?
The InChIKey is GABBDLOMSBVTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-14-7-9-15(10-8-14)22-16(18)11-4-12-2-5-13(6-3-12)17(19)20/h2-3,5-10H,1H3.
What are the key properties of (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate?
(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate has a molecular weight of 297.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate is sourced from PubChem (CID 154710639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).