4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile

C22H23ClN2O6 — CID 163749169

IUPAC4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile
SMILESCCOC(O)C(C(=O)C(C)(C)c1ccc(Cl)c(OC)c1)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23ClN2O6/c1-5-31-21(27)19(15-8-6-13(12-24)10-17(15)25(28)29)20(26)22(2,3)14-7-9-16(23)18(11-14)30-4/h6-11,19,21,27H,5H2,1-4H3
InChIKeyLOMUJLKDIBWPTM-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.11
Rot. Bonds9

About 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile

4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile (PubChem CID 163749169) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile
PubChem CID163749169
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Name4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile
SMILESCCOC(O)C(C(=O)C(C)(C)c1ccc(Cl)c(OC)c1)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23ClN2O6/c1-5-31-21(27)19(15-8-6-13(12-24)10-17(15)25(28)29)20(26)22(2,3)14-7-9-16(23)18(11-14)30-4/h6-11,19,21,27H,5H2,1-4H3
InChIKeyLOMUJLKDIBWPTM-UHFFFAOYSA-N
XLogP4.11
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one
CID 129100096
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile (CID 163749169) is 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile is CCOC(O)C(C(=O)C(C)(C)c1ccc(Cl)c(OC)c1)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile?
The InChIKey is LOMUJLKDIBWPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-5-31-21(27)19(15-8-6-13(12-24)10-17(15)25(28)29)20(26)22(2,3)14-7-9-16(23)18(11-14)30-4/h6-11,19,21,27H,5H2,1-4H3.
What are the key properties of 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile?
4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile has a molecular weight of 446.89 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-methoxyphenyl)-1-ethoxy-1-hydroxy-4-methyl-3-oxopentan-2-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 163749169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).