4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione

C27H29FN2O4S — CID 90738671

IUPAC4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione
SMILESC=Cc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3cc(F)ccc3C(CCCC)(CCCC)C1=O)N2
InChIInChI=1S/C27H29FN2O4S/c1-4-7-13-27(14-8-5-2)20-11-10-18(28)16-19(20)24(31)23(25(27)32)26-29-21-12-9-17(6-3)15-22(21)35(33,34)30-26/h6,9-12,15-16,23H,3-5,7-8,13-14H2,1-2H3,(H,29,30)
InChIKeyHQZYEJWXNIMKTF-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.68
Rot. Bonds8

About 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione

4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione (PubChem CID 90738671) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione.

Molecular Properties

Compound Name4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione
PubChem CID90738671
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC Name4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione
SMILESC=Cc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3cc(F)ccc3C(CCCC)(CCCC)C1=O)N2
InChIInChI=1S/C27H29FN2O4S/c1-4-7-13-27(14-8-5-2)20-11-10-18(28)16-19(20)24(31)23(25(27)32)26-29-21-12-9-17(6-3)15-22(21)35(33,34)30-26/h6,9-12,15-16,23H,3-5,7-8,13-14H2,1-2H3,(H,29,30)
InChIKeyHQZYEJWXNIMKTF-UHFFFAOYSA-N
XLogP5.68
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11396535
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11154481
2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione
CID 91370280
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 135442742
sodium;1,1-dibutyl-3-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxynaphthalen-2-one;hydride
CID 173119022
N-[3-[4-(2-cyclopentylethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90811937
tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
CID 91245355
N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91301994
9,9-dibutyl-2,7-difluorofluorene
CID 139983199
N-[3-(4,4-dimethyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90821062
N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 11168747

Frequently Asked Questions

What is the IUPAC name of 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione?
The IUPAC name of 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione (CID 90738671) is 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione.
What is the SMILES notation for 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione?
The canonical SMILES for 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione is C=Cc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3cc(F)ccc3C(CCCC)(CCCC)C1=O)N2.
What is the InChIKey of 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione?
The InChIKey is HQZYEJWXNIMKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-4-7-13-27(14-8-5-2)20-11-10-18(28)16-19(20)24(31)23(25(27)32)26-29-21-12-9-17(6-3)15-22(21)35(33,34)30-26/h6,9-12,15-16,23H,3-5,7-8,13-14H2,1-2H3,(H,29,30).
What are the key properties of 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione?
4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione has a molecular weight of 496.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutyl-2-(7-ethenyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-fluoronaphthalene-1,3-dione is sourced from PubChem (CID 90738671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).