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

C29H41NO7S — CID 68598862

IUPAC2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate
SMILESCCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C29H41NO7S/c1-4-7-18-35-28-23-25(12-16-29(31)37-21-20-34-6-3)11-15-27(28)36-19-17-24-9-13-26(14-10-24)30-38(32,33)22-8-5-2/h9-16,23,30H,4-8,17-22H2,1-3H3/b16-12-
InChIKeyMGUVWIGINPLYGD-VBKFSLOCSA-N
MW547.71 g/mol
LogP5.62
Rot. Bonds19

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

2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate (PubChem CID 68598862) has the molecular formula C29H41NO7S and a molecular weight of 547.71 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate
PubChem CID68598862
Molecular FormulaC29H41NO7S
Molecular Weight547.71 g/mol
Exact Mass547.26
IUPAC Name2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate
SMILESCCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C29H41NO7S/c1-4-7-18-35-28-23-25(12-16-29(31)37-21-20-34-6-3)11-15-27(28)36-19-17-24-9-13-26(14-10-24)30-38(32,33)22-8-5-2/h9-16,23,30H,4-8,17-22H2,1-3H3/b16-12-
InChIKeyMGUVWIGINPLYGD-VBKFSLOCSA-N
XLogP5.62
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 2071589
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 30442109
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate (CID 68598862) is 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate is CCCCOc1cc(/C=C\C(=O)OCCOCC)ccc1OCCc1ccc(NS(=O)(=O)CCCC)cc1.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate?
The InChIKey is MGUVWIGINPLYGD-VBKFSLOCSA-N. The full InChI is InChI=1S/C29H41NO7S/c1-4-7-18-35-28-23-25(12-16-29(31)37-21-20-34-6-3)11-15-27(28)36-19-17-24-9-13-26(14-10-24)30-38(32,33)22-8-5-2/h9-16,23,30H,4-8,17-22H2,1-3H3/b16-12-.
What are the key properties of 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate?
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate has a molecular weight of 547.71 g/mol, XLogP of 5.62, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 68598862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).