2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate

C40H38N2O12S2 — CID 158738129

IUPAC2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1.CS(=O)(=O)Oc1ccc(CCOc2ccc(C=C(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C21H21NO6S.C19H17NO6S/c1-3-26-21(23)18(15-22)14-17-6-8-19(9-7-17)27-13-12-16-4-10-20(11-5-16)28-29(2,24)25;1-27(23,24)26-18-8-2-14(3-9-18)10-11-25-17-6-4-15(5-7-17)12-16(13-20)19(21)22/h4-11,14H,3,12-13H2,1-2H3;2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyILYCGXLNFDUCFF-UHFFFAOYSA-N
MW802.88 g/mol
LogP5.75
Rot. Bonds17

About 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate

2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate (PubChem CID 158738129) has the molecular formula C40H38N2O12S2 and a molecular weight of 802.88 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
PubChem CID158738129
Molecular FormulaC40H38N2O12S2
Molecular Weight802.88 g/mol
Exact Mass802.19
IUPAC Name2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1.CS(=O)(=O)Oc1ccc(CCOc2ccc(C=C(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C21H21NO6S.C19H17NO6S/c1-3-26-21(23)18(15-22)14-17-6-8-19(9-7-17)27-13-12-16-4-10-20(11-5-16)28-29(2,24)25;1-27(23,24)26-18-8-2-14(3-9-18)10-11-25-17-6-4-15(5-7-17)12-16(13-20)19(21)22/h4-11,14H,3,12-13H2,1-2H3;2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyILYCGXLNFDUCFF-UHFFFAOYSA-N
XLogP5.75
TPSA216.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
CID 123404577
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate (CID 158738129) is 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1.CS(=O)(=O)Oc1ccc(CCOc2ccc(C=C(C#N)C(=O)O)cc2)cc1.
What is the InChIKey of 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
The InChIKey is ILYCGXLNFDUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S.C19H17NO6S/c1-3-26-21(23)18(15-22)14-17-6-8-19(9-7-17)27-13-12-16-4-10-20(11-5-16)28-29(2,24)25;1-27(23,24)26-18-8-2-14(3-9-18)10-11-25-17-6-4-15(5-7-17)12-16(13-20)19(21)22/h4-11,14H,3,12-13H2,1-2H3;2-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate has a molecular weight of 802.88 g/mol, XLogP of 5.75, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoic acid;ethyl 2-cyano-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 158738129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).