2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate

C26H34O8S — CID 90837769

IUPAC2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCCCS(=O)(=O)Oc1ccc(CCOc2ccc(C=CC(=O)OCCOCC)cc2OC)cc1
InChIInChI=1S/C26H34O8S/c1-4-6-19-35(28,29)34-23-11-7-21(8-12-23)15-16-32-24-13-9-22(20-25(24)30-3)10-14-26(27)33-18-17-31-5-2/h7-14,20H,4-6,15-19H2,1-3H3
InChIKeyKOCMVPPVSMWWIE-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.42
Rot. Bonds16

About 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate

2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 90837769) has the molecular formula C26H34O8S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID90837769
Molecular FormulaC26H34O8S
Molecular Weight506.62 g/mol
Exact Mass506.20
IUPAC Name2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCCCS(=O)(=O)Oc1ccc(CCOc2ccc(C=CC(=O)OCCOCC)cc2OC)cc1
InChIInChI=1S/C26H34O8S/c1-4-6-19-35(28,29)34-23-11-7-21(8-12-23)15-16-32-24-13-9-22(20-25(24)30-3)10-14-26(27)33-18-17-31-5-2/h7-14,20H,4-6,15-19H2,1-3H3
InChIKeyKOCMVPPVSMWWIE-UHFFFAOYSA-N
XLogP4.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.42
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-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-hydroxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68601181
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 87511074
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68599710
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
[4-[2-(2-methoxyphenoxy)ethyl]phenyl] butane-1-sulfonate
CID 141221601
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 30442109
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate (CID 90837769) is 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate is CCCCS(=O)(=O)Oc1ccc(CCOc2ccc(C=CC(=O)OCCOCC)cc2OC)cc1.
What is the InChIKey of 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is KOCMVPPVSMWWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8S/c1-4-6-19-35(28,29)34-23-11-7-21(8-12-23)15-16-32-24-13-9-22(20-25(24)30-3)10-14-26(27)33-18-17-31-5-2/h7-14,20H,4-6,15-19H2,1-3H3.
What are the key properties of 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate?
2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 506.62 g/mol, XLogP of 4.42, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-[4-[2-(4-butylsulfonyloxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 90837769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).