tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate

C77H87NO13S — CID 54211105

IUPACtert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate
SMILESC=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1.C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1.C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C28H30O3.C25H30O5S.C24H27NO5/c1-6-20-14-16-21(17-15-20)18-19-28(5,26(30)31-27(2,3)4)25(29)24-13-9-11-22-10-7-8-12-23(22)24;1-7-18-8-10-19(11-9-18)16-17-25(5,23(27)30-24(2,3)4)22(26)20-12-14-21(15-13-20)31(6,28)29;1-6-17-7-9-18(10-8-17)15-16-24(5,22(27)30-23(2,3)4)21(26)19-11-13-20(14-12-19)25(28)29/h6-17H,1,18-19H2,2-5H3;7-15H,1,16-17H2,2-6H3;6-14H,1,15-16H2,2-5H3
InChIKeyPVZWZPBRBAZGAZ-UHFFFAOYSA-N
MW1266.60 g/mol
LogP16.94
Rot. Bonds23

About tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate

tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate (PubChem CID 54211105) has the molecular formula C77H87NO13S and a molecular weight of 1266.60 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate
PubChem CID54211105
Molecular FormulaC77H87NO13S
Molecular Weight1266.60 g/mol
Exact Mass1265.59
IUPAC Nametert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate
SMILESC=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1.C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1.C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C28H30O3.C25H30O5S.C24H27NO5/c1-6-20-14-16-21(17-15-20)18-19-28(5,26(30)31-27(2,3)4)25(29)24-13-9-11-22-10-7-8-12-23(22)24;1-7-18-8-10-19(11-9-18)16-17-25(5,23(27)30-24(2,3)4)22(26)20-12-14-21(15-13-20)31(6,28)29;1-6-17-7-9-18(10-8-17)15-16-24(5,22(27)30-23(2,3)4)21(26)19-11-13-20(14-12-19)25(28)29/h6-17H,1,18-19H2,2-5H3;7-15H,1,16-17H2,2-6H3;6-14H,1,15-16H2,2-5H3
InChIKeyPVZWZPBRBAZGAZ-UHFFFAOYSA-N
XLogP16.94
TPSA207.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.60
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate
CID 20710305
naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
CID 157344982
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
CID 22081647
1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
CID 88527095
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
CID 11087201
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate
CID 123856710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate?
The IUPAC name of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate (CID 54211105) is tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate.
What is the SMILES notation for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate?
The canonical SMILES for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate is C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1.C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)cc1.C=Cc1ccc(CCC(C)(C(=O)OC(C)(C)C)C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate?
The InChIKey is PVZWZPBRBAZGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3.C25H30O5S.C24H27NO5/c1-6-20-14-16-21(17-15-20)18-19-28(5,26(30)31-27(2,3)4)25(29)24-13-9-11-22-10-7-8-12-23(22)24;1-7-18-8-10-19(11-9-18)16-17-25(5,23(27)30-24(2,3)4)22(26)20-12-14-21(15-13-20)31(6,28)29;1-6-17-7-9-18(10-8-17)15-16-24(5,22(27)30-23(2,3)4)21(26)19-11-13-20(14-12-19)25(28)29/h6-17H,1,18-19H2,2-5H3;7-15H,1,16-17H2,2-6H3;6-14H,1,15-16H2,2-5H3.
What are the key properties of tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate?
tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate has a molecular weight of 1266.60 g/mol, XLogP of 16.94, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-methylsulfonylbenzoyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(naphthalene-1-carbonyl)butanoate;tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(4-nitrobenzoyl)butanoate is sourced from PubChem (CID 54211105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).