bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene

C66H84O9S — CID 91495929

IUPACbis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene
SMILESC=CC(=O)OCCOC.C=CC(=O)OCCOC.CC#Cc1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1.CC#Cc1ccc(-c2ccc(-c3ccc(C)cc3)s2)cc1.CCCCCCOC.CCCCCCOC
InChIInChI=1S/C20H16O.C20H16S.2C7H16O.2C6H10O3/c2*1-3-4-16-7-11-18(12-8-16)20-14-13-19(21-20)17-9-5-15(2)6-10-17;2*1-3-4-5-6-7-8-2;2*1-3-6(7)9-5-4-8-2/h2*5-14H,1-2H3;2*3-7H2,1-2H3;2*3H,1,4-5H2,2H3
InChIKeyINKCFYXYLGQTCD-UHFFFAOYSA-N
MW1053.46 g/mol
LogP16.21
Rot. Bonds22

About bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene

bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene (PubChem CID 91495929) has the molecular formula C66H84O9S and a molecular weight of 1053.46 g/mol. Its IUPAC name is bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene.

Molecular Properties

Compound Namebis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene
PubChem CID91495929
Molecular FormulaC66H84O9S
Molecular Weight1053.46 g/mol
Exact Mass1052.58
IUPAC Namebis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene
SMILESC=CC(=O)OCCOC.C=CC(=O)OCCOC.CC#Cc1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1.CC#Cc1ccc(-c2ccc(-c3ccc(C)cc3)s2)cc1.CCCCCCOC.CCCCCCOC
InChIInChI=1S/C20H16O.C20H16S.2C7H16O.2C6H10O3/c2*1-3-4-16-7-11-18(12-8-16)20-14-13-19(21-20)17-9-5-15(2)6-10-17;2*1-3-4-5-6-7-8-2;2*1-3-6(7)9-5-4-8-2/h2*5-14H,1-2H3;2*3-7H2,1-2H3;2*3H,1,4-5H2,2H3
InChIKeyINKCFYXYLGQTCD-UHFFFAOYSA-N
XLogP16.21
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.46
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene with MolForge

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Related Compounds

2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-methyl-5-[2-(4-methylphenyl)ethynyl]-1,3,4-oxadiazole
CID 91179580
2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole
CID 91561589
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
CID 91122695
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
CID 18736504
azane;octyl prop-2-enoate
CID 175482602
4-methoxybutyl prop-2-enoate;4-methyl-2-(3-methylphenyl)furan
CID 90734557
methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
CID 160958044
7-[5-[5-[5-[5-(7-prop-2-enoyloxyheptyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]heptyl prop-2-enoate
CID 101273280
4-methoxybutyl prop-2-enoate;2-methyl-5-(3-methylphenyl)-1,3-oxazole
CID 91101641
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene?
The IUPAC name of bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene (CID 91495929) is bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene.
What is the SMILES notation for bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene?
The canonical SMILES for bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene is C=CC(=O)OCCOC.C=CC(=O)OCCOC.CC#Cc1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1.CC#Cc1ccc(-c2ccc(-c3ccc(C)cc3)s2)cc1.CCCCCCOC.CCCCCCOC.
What is the InChIKey of bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene?
The InChIKey is INKCFYXYLGQTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O.C20H16S.2C7H16O.2C6H10O3/c2*1-3-4-16-7-11-18(12-8-16)20-14-13-19(21-20)17-9-5-15(2)6-10-17;2*1-3-4-5-6-7-8-2;2*1-3-6(7)9-5-4-8-2/h2*5-14H,1-2H3;2*3-7H2,1-2H3;2*3H,1,4-5H2,2H3.
What are the key properties of bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene?
bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene has a molecular weight of 1053.46 g/mol, XLogP of 16.21, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene is sourced from PubChem (CID 91495929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).