4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate

C29H30O7S — CID 139967387

IUPAC4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(-c2cc3cc(OCCCCOC(=O)C=C)ccc3s2)cc1
InChIInChI=1S/C29H30O7S/c1-3-27(30)34-16-6-5-15-33-24-13-14-25-23(19-24)20-26(37-25)21-9-11-22(12-10-21)29(32)36-18-8-7-17-35-28(31)4-2/h3-4,9-14,19-20H,1-2,5-8,15-18H2
InChIKeyIXSQNOVSKBIHSR-UHFFFAOYSA-N
MW522.62 g/mol
LogP6.12
Rot. Bonds15

About 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate

4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate (PubChem CID 139967387) has the molecular formula C29H30O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate
PubChem CID139967387
Molecular FormulaC29H30O7S
Molecular Weight522.62 g/mol
Exact Mass522.17
IUPAC Name4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(-c2cc3cc(OCCCCOC(=O)C=C)ccc3s2)cc1
InChIInChI=1S/C29H30O7S/c1-3-27(30)34-16-6-5-15-33-24-13-14-25-23(19-24)20-26(37-25)21-9-11-22(12-10-21)29(32)36-18-8-7-17-35-28(31)4-2/h3-4,9-14,19-20H,1-2,5-8,15-18H2
InChIKeyIXSQNOVSKBIHSR-UHFFFAOYSA-N
XLogP6.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.12
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-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate
CID 139967401
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
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
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
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate (CID 139967387) is 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate is C=CC(=O)OCCCCOC(=O)c1ccc(-c2cc3cc(OCCCCOC(=O)C=C)ccc3s2)cc1.
What is the InChIKey of 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate?
The InChIKey is IXSQNOVSKBIHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O7S/c1-3-27(30)34-16-6-5-15-33-24-13-14-25-23(19-24)20-26(37-25)21-9-11-22(12-10-21)29(32)36-18-8-7-17-35-28(31)4-2/h3-4,9-14,19-20H,1-2,5-8,15-18H2.
What are the key properties of 4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate?
4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate has a molecular weight of 522.62 g/mol, XLogP of 6.12, 15 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-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate is sourced from PubChem (CID 139967387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).