butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate

C20H19BrO3S2 — CID 102440420

IUPACbutyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate
SMILESCCCCOC(=O)/C=C/C(C(=O)/C=C/c1ccc(Br)cc1)=C1SC=CS1
InChIInChI=1S/C20H19BrO3S2/c1-2-3-12-24-19(23)11-9-17(20-25-13-14-26-20)18(22)10-6-15-4-7-16(21)8-5-15/h4-11,13-14H,2-3,12H2,1H3/b10-6+,11-9+
InChIKeyVQMSHMAOFLMRKR-BBYAVRKXSA-N
MW451.41 g/mol
LogP6.09
Rot. Bonds8

About butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate

butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate (PubChem CID 102440420) has the molecular formula C20H19BrO3S2 and a molecular weight of 451.41 g/mol. Its IUPAC name is butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate.

Molecular Properties

Compound Namebutyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate
PubChem CID102440420
Molecular FormulaC20H19BrO3S2
Molecular Weight451.41 g/mol
Exact Mass450.00
IUPAC Namebutyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate
SMILESCCCCOC(=O)/C=C/C(C(=O)/C=C/c1ccc(Br)cc1)=C1SC=CS1
InChIInChI=1S/C20H19BrO3S2/c1-2-3-12-24-19(23)11-9-17(20-25-13-14-26-20)18(22)10-6-15-4-7-16(21)8-5-15/h4-11,13-14H,2-3,12H2,1H3/b10-6+,11-9+
InChIKeyVQMSHMAOFLMRKR-BBYAVRKXSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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butyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
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hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
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ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate?
The IUPAC name of butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate (CID 102440420) is butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate.
What is the SMILES notation for butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate?
The canonical SMILES for butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate is CCCCOC(=O)/C=C/C(C(=O)/C=C/c1ccc(Br)cc1)=C1SC=CS1.
What is the InChIKey of butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate?
The InChIKey is VQMSHMAOFLMRKR-BBYAVRKXSA-N. The full InChI is InChI=1S/C20H19BrO3S2/c1-2-3-12-24-19(23)11-9-17(20-25-13-14-26-20)18(22)10-6-15-4-7-16(21)8-5-15/h4-11,13-14H,2-3,12H2,1H3/b10-6+,11-9+.
What are the key properties of butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate?
butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate has a molecular weight of 451.41 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate is sourced from PubChem (CID 102440420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).