[7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate

C19H18ClNO4 — CID 19734611

IUPAC[7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1C(n2ccccc2=O)c2cc(Cl)ccc2C(=O)C1(C)C
InChIInChI=1S/C19H18ClNO4/c1-11(22)25-18-16(21-9-5-4-6-15(21)23)14-10-12(20)7-8-13(14)17(24)19(18,2)3/h4-10,16,18H,1-3H3
InChIKeyVHCDNUZYJHCILZ-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.25
Rot. Bonds2

About [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate

[7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate (PubChem CID 19734611) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate
PubChem CID19734611
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name[7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1C(n2ccccc2=O)c2cc(Cl)ccc2C(=O)C1(C)C
InChIInChI=1S/C19H18ClNO4/c1-11(22)25-18-16(21-9-5-4-6-15(21)23)14-10-12(20)7-8-13(14)17(24)19(18,2)3/h4-10,16,18H,1-3H3
InChIKeyVHCDNUZYJHCILZ-UHFFFAOYSA-N
XLogP3.25
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate?
The IUPAC name of [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate (CID 19734611) is [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate.
What is the SMILES notation for [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate?
The canonical SMILES for [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate is CC(=O)OC1C(n2ccccc2=O)c2cc(Cl)ccc2C(=O)C1(C)C.
What is the InChIKey of [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate?
The InChIKey is VHCDNUZYJHCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-11(22)25-18-16(21-9-5-4-6-15(21)23)14-10-12(20)7-8-13(14)17(24)19(18,2)3/h4-10,16,18H,1-3H3.
What are the key properties of [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate?
[7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate has a molecular weight of 359.81 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate is sourced from PubChem (CID 19734611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).