4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate

C35H34O7S — CID 139967401

IUPAC4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(-c2ccc(-c3cc4ccc(OCCCCOC(=O)C=C)cc4s3)cc2)cc1
InChIInChI=1S/C35H34O7S/c1-3-33(36)40-20-6-5-19-39-30-18-17-29-23-31(43-32(29)24-30)27-13-9-25(10-14-27)26-11-15-28(16-12-26)35(38)42-22-8-7-21-41-34(37)4-2/h3-4,9-18,23-24H,1-2,5-8,19-22H2
InChIKeyRGMHKKOUABJJEW-UHFFFAOYSA-N
MW598.72 g/mol
LogP7.79
Rot. Bonds16

About 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate

4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate (PubChem CID 139967401) has the molecular formula C35H34O7S and a molecular weight of 598.72 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate
PubChem CID139967401
Molecular FormulaC35H34O7S
Molecular Weight598.72 g/mol
Exact Mass598.20
IUPAC Name4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(-c2ccc(-c3cc4ccc(OCCCCOC(=O)C=C)cc4s3)cc2)cc1
InChIInChI=1S/C35H34O7S/c1-3-33(36)40-20-6-5-19-39-30-18-17-29-23-31(43-32(29)24-30)27-13-9-25(10-14-27)26-11-15-28(16-12-26)35(38)42-22-8-7-21-41-34(37)4-2/h3-4,9-18,23-24H,1-2,5-8,19-22H2
InChIKeyRGMHKKOUABJJEW-UHFFFAOYSA-N
XLogP7.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate
CID 139967387
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20807421
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
CID 157229196
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 121338809
6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate
CID 69362602
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate (CID 139967401) is 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate is C=CC(=O)OCCCCOC(=O)c1ccc(-c2ccc(-c3cc4ccc(OCCCCOC(=O)C=C)cc4s3)cc2)cc1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate?
The InChIKey is RGMHKKOUABJJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O7S/c1-3-33(36)40-20-6-5-19-39-30-18-17-29-23-31(43-32(29)24-30)27-13-9-25(10-14-27)26-11-15-28(16-12-26)35(38)42-22-8-7-21-41-34(37)4-2/h3-4,9-18,23-24H,1-2,5-8,19-22H2.
What are the key properties of 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate?
4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate has a molecular weight of 598.72 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate is sourced from PubChem (CID 139967401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).