[4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate

C18H18ClNO7 — CID 15116761

IUPAC[4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate
SMILESCC(=O)OC1=C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C18H18ClNO7/c1-9(21)26-16-13(15(23)17(2,3)27-18(16,4)5)14(22)11-7-6-10(19)8-12(11)20(24)25/h6-8H,1-5H3
InChIKeyGRZXLHDBSDFNHH-UHFFFAOYSA-N
MW395.80 g/mol
LogP3.40
Rot. Bonds4

About [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate

[4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate (PubChem CID 15116761) has the molecular formula C18H18ClNO7 and a molecular weight of 395.80 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate
PubChem CID15116761
Molecular FormulaC18H18ClNO7
Molecular Weight395.80 g/mol
Exact Mass395.08
IUPAC Name[4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate
SMILESCC(=O)OC1=C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C18H18ClNO7/c1-9(21)26-16-13(15(23)17(2,3)27-18(16,4)5)14(22)11-7-6-10(19)8-12(11)20(24)25/h6-8H,1-5H3
InChIKeyGRZXLHDBSDFNHH-UHFFFAOYSA-N
XLogP3.40
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate?
The IUPAC name of [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate (CID 15116761) is [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate.
What is the SMILES notation for [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate?
The canonical SMILES for [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate is CC(=O)OC1=C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate?
The InChIKey is GRZXLHDBSDFNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO7/c1-9(21)26-16-13(15(23)17(2,3)27-18(16,4)5)14(22)11-7-6-10(19)8-12(11)20(24)25/h6-8H,1-5H3.
What are the key properties of [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate?
[4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate has a molecular weight of 395.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate is sourced from PubChem (CID 15116761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).