[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate

C35H40O7S — CID 161401597

IUPAC[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccc(C)cc2)CCS(=O)(=O)CC1.C=C(C)C(=O)OC1(c2cccc3ccccc23)CCOCC1
InChIInChI=1S/C19H20O3.C16H20O4S/c1-14(2)18(20)22-19(10-12-21-13-11-19)17-9-5-7-15-6-3-4-8-16(15)17;1-12(2)15(17)20-16(8-10-21(18,19)11-9-16)14-6-4-13(3)5-7-14/h3-9H,1,10-13H2,2H3;4-7H,1,8-11H2,2-3H3
InChIKeyVUHOWYRLYPCWNM-UHFFFAOYSA-N
MW604.77 g/mol
LogP6.48
Rot. Bonds6

About [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate

[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate (PubChem CID 161401597) has the molecular formula C35H40O7S and a molecular weight of 604.77 g/mol. Its IUPAC name is [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate
PubChem CID161401597
Molecular FormulaC35H40O7S
Molecular Weight604.77 g/mol
Exact Mass604.25
IUPAC Name[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccc(C)cc2)CCS(=O)(=O)CC1.C=C(C)C(=O)OC1(c2cccc3ccccc23)CCOCC1
InChIInChI=1S/C19H20O3.C16H20O4S/c1-14(2)18(20)22-19(10-12-21-13-11-19)17-9-5-7-15-6-3-4-8-16(15)17;1-12(2)15(17)20-16(8-10-21(18,19)11-9-16)14-6-4-13(3)5-7-14/h3-9H,1,10-13H2,2H3;4-7H,1,8-11H2,2-3H3
InChIKeyVUHOWYRLYPCWNM-UHFFFAOYSA-N
XLogP6.48
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol
CID 158746243
[1-(4-hydroxyphenyl)cyclopentyl] 2-methylprop-2-enoate
CID 168800149
[2-[1-(4-methylphenyl)cyclohexyl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-oxo-2-[1-[(E)-prop-1-enyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
CID 158372100
[3-(furan-2-yl)oxolan-3-yl] 2-methylprop-2-enoate
CID 138534197
(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59331050
[1-[4-(4-methylphenyl)oxan-4-yl]oxy-1-oxopentan-3-yl] 2,2-dimethylbutanoate
CID 159711056
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59330974
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476848
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
ethane;1-(1-methoxycyclopentyl)naphthalene
CID 91502072
[2-(1-ethenyl-2-methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(4-methylphenyl)oxan-4-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate;[1-oxo-1-(1-phenylcyclohexyl)oxypropan-2-yl] 2-methylprop-2-enoate;[2-oxo-2-(3-thiophen-2-yloxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
CID 159082773

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate?
The IUPAC name of [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate (CID 161401597) is [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(c2ccc(C)cc2)CCS(=O)(=O)CC1.C=C(C)C(=O)OC1(c2cccc3ccccc23)CCOCC1.
What is the InChIKey of [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate?
The InChIKey is VUHOWYRLYPCWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3.C16H20O4S/c1-14(2)18(20)22-19(10-12-21-13-11-19)17-9-5-7-15-6-3-4-8-16(15)17;1-12(2)15(17)20-16(8-10-21(18,19)11-9-16)14-6-4-13(3)5-7-14/h3-9H,1,10-13H2,2H3;4-7H,1,8-11H2,2-3H3.
What are the key properties of [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate?
[4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate has a molecular weight of 604.77 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-1,1-dioxothian-4-yl] 2-methylprop-2-enoate;(4-naphthalen-1-yloxan-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 161401597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).