ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate

C40H44O8S — CID 155241850

IUPACethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate
SMILESC=COC(=O)CCCCCOc1ccc(C(=O)Sc2ccc3c(ccc4cc(OCCCCCCOC(=O)C(=C)COC)ccc43)c2)cc1
InChIInChI=1S/C40H44O8S/c1-4-45-38(41)12-8-7-11-23-46-33-17-15-30(16-18-33)40(43)49-35-20-22-37-32(27-35)14-13-31-26-34(19-21-36(31)37)47-24-9-5-6-10-25-48-39(42)29(2)28-44-3/h4,13-22,26-27H,1-2,5-12,23-25,28H2,3H3
InChIKeyXDAXJIRSFWSYJP-UHFFFAOYSA-N
MW684.85 g/mol
LogP9.24
Rot. Bonds21

About ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate

ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate (PubChem CID 155241850) has the molecular formula C40H44O8S and a molecular weight of 684.85 g/mol. Its IUPAC name is ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate.

Molecular Properties

Compound Nameethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate
PubChem CID155241850
Molecular FormulaC40H44O8S
Molecular Weight684.85 g/mol
Exact Mass684.28
IUPAC Nameethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate
SMILESC=COC(=O)CCCCCOc1ccc(C(=O)Sc2ccc3c(ccc4cc(OCCCCCCOC(=O)C(=C)COC)ccc43)c2)cc1
InChIInChI=1S/C40H44O8S/c1-4-45-38(41)12-8-7-11-23-46-33-17-15-30(16-18-33)40(43)49-35-20-22-37-32(27-35)14-13-31-26-34(19-21-36(31)37)47-24-9-5-6-10-25-48-39(42)29(2)28-44-3/h4,13-22,26-27H,1-2,5-12,23-25,28H2,3H3
InChIKeyXDAXJIRSFWSYJP-UHFFFAOYSA-N
XLogP9.24
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate with MolForge

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Related Compounds

ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate
CID 155241611
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 155241548
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
4-O-cyclohexyl 1-O-[3-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxypropyl] 2-methylidenebutanedioate
CID 155241573
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502

Frequently Asked Questions

What is the IUPAC name of ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate?
The IUPAC name of ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate (CID 155241850) is ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate.
What is the SMILES notation for ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate?
The canonical SMILES for ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate is C=COC(=O)CCCCCOc1ccc(C(=O)Sc2ccc3c(ccc4cc(OCCCCCCOC(=O)C(=C)COC)ccc43)c2)cc1.
What is the InChIKey of ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate?
The InChIKey is XDAXJIRSFWSYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O8S/c1-4-45-38(41)12-8-7-11-23-46-33-17-15-30(16-18-33)40(43)49-35-20-22-37-32(27-35)14-13-31-26-34(19-21-36(31)37)47-24-9-5-6-10-25-48-39(42)29(2)28-44-3/h4,13-22,26-27H,1-2,5-12,23-25,28H2,3H3.
What are the key properties of ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate?
ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate has a molecular weight of 684.85 g/mol, XLogP of 9.24, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate is sourced from PubChem (CID 155241850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).