(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol

C20H19NO4 — CID 101418679

IUPAC(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol
SMILESCC(C)=CCOc1ccc([N+](=O)[O-])cc1[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C20H19NO4/c1-15(2)12-13-25-20-11-9-17(21(23)24)14-18(20)19(22)10-8-16-6-4-3-5-7-16/h3-7,9,11-12,14,19,22H,13H2,1-2H3/t19-/m1/s1
InChIKeyPSZHQSOQEMQOLG-LJQANCHMSA-N
MW337.38 g/mol
LogP4.02
Rot. Bonds5

About (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol

(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol (PubChem CID 101418679) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol
PubChem CID101418679
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol
SMILESCC(C)=CCOc1ccc([N+](=O)[O-])cc1[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C20H19NO4/c1-15(2)12-13-25-20-11-9-17(21(23)24)14-18(20)19(22)10-8-16-6-4-3-5-7-16/h3-7,9,11-12,14,19,22H,13H2,1-2H3/t19-/m1/s1
InChIKeyPSZHQSOQEMQOLG-LJQANCHMSA-N
XLogP4.02
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 12014341
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol
CID 67067891
N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 60887674
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol
CID 4644742
1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541882
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol?
The IUPAC name of (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol (CID 101418679) is (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol?
The canonical SMILES for (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol is CC(C)=CCOc1ccc([N+](=O)[O-])cc1[C@H](O)C#Cc1ccccc1.
What is the InChIKey of (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol?
The InChIKey is PSZHQSOQEMQOLG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19NO4/c1-15(2)12-13-25-20-11-9-17(21(23)24)14-18(20)19(22)10-8-16-6-4-3-5-7-16/h3-7,9,11-12,14,19,22H,13H2,1-2H3/t19-/m1/s1.
What are the key properties of (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol?
(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol has a molecular weight of 337.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol is sourced from PubChem (CID 101418679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).