2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate

C26H33ClO8S — CID 87511074

IUPAC2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
SMILESCCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(OS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C26H33ClO8S/c1-4-6-14-32-25-19-20(9-12-26(28)34-17-16-31-5-2)8-11-24(25)33-15-13-21-7-10-23(22(27)18-21)35-36(3,29)30/h7-12,18-19H,4-6,13-17H2,1-3H3/b12-9-
InChIKeyPQCUBULSLMBSOT-XFXZXTDPSA-N
MW541.06 g/mol
LogP5.07
Rot. Bonds16

About 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate

2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate (PubChem CID 87511074) has the molecular formula C26H33ClO8S and a molecular weight of 541.06 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
PubChem CID87511074
Molecular FormulaC26H33ClO8S
Molecular Weight541.06 g/mol
Exact Mass540.16
IUPAC Name2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
SMILESCCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(OS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C26H33ClO8S/c1-4-6-14-32-25-19-20(9-12-26(28)34-17-16-31-5-2)8-11-24(25)33-15-13-21-7-10-23(22(27)18-21)35-36(3,29)30/h7-12,18-19H,4-6,13-17H2,1-3H3/b12-9-
InChIKeyPQCUBULSLMBSOT-XFXZXTDPSA-N
XLogP5.07
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91598844
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68601181
2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 90837769
2-ethoxyethyl (Z)-3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 87511521
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate
CID 68598862
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68599710
(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68601187
2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91428034
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate (CID 87511074) is 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate is CCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(OS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
The InChIKey is PQCUBULSLMBSOT-XFXZXTDPSA-N. The full InChI is InChI=1S/C26H33ClO8S/c1-4-6-14-32-25-19-20(9-12-26(28)34-17-16-31-5-2)8-11-24(25)33-15-13-21-7-10-23(22(27)18-21)35-36(3,29)30/h7-12,18-19H,4-6,13-17H2,1-3H3/b12-9-.
What are the key properties of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate?
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate has a molecular weight of 541.06 g/mol, XLogP of 5.07, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 87511074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).