[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C25H25NO7S — CID 26414606

IUPAC[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(OC)c(NC(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)c1
InChIInChI=1S/C25H25NO7S/c1-17-5-10-20(11-6-17)34(28,29)33-23-12-7-18(15-24(23)32-4)8-14-25(27)26-21-16-19(30-2)9-13-22(21)31-3/h5-16H,1-4H3,(H,26,27)/b14-8+
InChIKeyKKJJWEAOSXQSQJ-RIYZIHGNSA-N
MW483.54 g/mol
LogP4.44
Rot. Bonds9

About [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 26414606) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID26414606
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(OC)c(NC(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)c1
InChIInChI=1S/C25H25NO7S/c1-17-5-10-20(11-6-17)34(28,29)33-23-12-7-18(15-24(23)32-4)8-14-25(27)26-21-16-19(30-2)9-13-22(21)31-3/h5-16H,1-4H3,(H,26,27)/b14-8+
InChIKeyKKJJWEAOSXQSQJ-RIYZIHGNSA-N
XLogP4.44
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42992018
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197468
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 6025660
(E)-N-(2,5-dimethoxyphenyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110501086
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 26414606) is [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1ccc(OC)c(NC(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)c1.
What is the InChIKey of [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is KKJJWEAOSXQSQJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H25NO7S/c1-17-5-10-20(11-6-17)34(28,29)33-23-12-7-18(15-24(23)32-4)8-14-25(27)26-21-16-19(30-2)9-13-22(21)31-3/h5-16H,1-4H3,(H,26,27)/b14-8+.
What are the key properties of [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 483.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 26414606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).