2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol

C23H23NO4 — CID 102431951

IUPAC2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C#CC(C)(C)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H23NO4/c1-22(2,25)15-13-18-9-11-19(12-10-18)14-16-23(3,4)28-17-20-7-5-6-8-21(20)24(26)27/h5-12,25H,17H2,1-4H3
InChIKeyMURYHHWHBJUPSF-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.06
Rot. Bonds4

About 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol

2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol (PubChem CID 102431951) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol
PubChem CID102431951
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C#CC(C)(C)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H23NO4/c1-22(2,25)15-13-18-9-11-19(12-10-18)14-16-23(3,4)28-17-20-7-5-6-8-21(20)24(26)27/h5-12,25H,17H2,1-4H3
InChIKeyMURYHHWHBJUPSF-UHFFFAOYSA-N
XLogP4.06
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]carbamate
CID 102431953
2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
CID 64572741
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
(2-nitrophenyl)methyl sulfite
CID 89385987
methyl 2-(2-nitrophenyl)acetate
CID 520464
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
CID 175112896
methanol;(2-nitrophenyl)methanol
CID 70046885

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol (CID 102431951) is 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1ccc(C#CC(C)(C)OCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol?
The InChIKey is MURYHHWHBJUPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-22(2,25)15-13-18-9-11-19(12-10-18)14-16-23(3,4)28-17-20-7-5-6-8-21(20)24(26)27/h5-12,25H,17H2,1-4H3.
What are the key properties of 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol?
2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol has a molecular weight of 377.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-methyl-3-[(2-nitrophenyl)methoxy]but-1-ynyl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 102431951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).