6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate

C39H42O7S — CID 155241615

IUPAC6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(SC(=O)c2ccc3c(ccc4cc(OCCCCCCOC(=O)C=C)ccc43)c2)cc1
InChIInChI=1S/C39H42O7S/c1-3-37(40)45-25-11-7-5-9-23-43-32-16-19-34(20-17-32)47-39(42)31-15-21-35-29(27-31)13-14-30-28-33(18-22-36(30)35)44-24-10-6-8-12-26-46-38(41)4-2/h3-4,13-22,27-28H,1-2,5-12,23-26H2
InChIKeySXRWVGWAVQRGGQ-UHFFFAOYSA-N
MW654.83 g/mol
LogP9.26
Rot. Bonds20

About 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate

6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate (PubChem CID 155241615) has the molecular formula C39H42O7S and a molecular weight of 654.83 g/mol. Its IUPAC name is 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
PubChem CID155241615
Molecular FormulaC39H42O7S
Molecular Weight654.83 g/mol
Exact Mass654.27
IUPAC Name6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(SC(=O)c2ccc3c(ccc4cc(OCCCCCCOC(=O)C=C)ccc43)c2)cc1
InChIInChI=1S/C39H42O7S/c1-3-37(40)45-25-11-7-5-9-23-43-32-16-19-34(20-17-32)47-39(42)31-15-21-35-29(27-31)13-14-30-28-33(18-22-36(30)35)44-24-10-6-8-12-26-46-38(41)4-2/h3-4,13-22,27-28H,1-2,5-12,23-26H2
InChIKeySXRWVGWAVQRGGQ-UHFFFAOYSA-N
XLogP9.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
4-O-cyclohexyl 1-O-[3-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxypropyl] 2-methylidenebutanedioate
CID 155241573
ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate
CID 155241611
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate (CID 155241615) is 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(SC(=O)c2ccc3c(ccc4cc(OCCCCCCOC(=O)C=C)ccc43)c2)cc1.
What is the InChIKey of 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate?
The InChIKey is SXRWVGWAVQRGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O7S/c1-3-37(40)45-25-11-7-5-9-23-43-32-16-19-34(20-17-32)47-39(42)31-15-21-35-29(27-31)13-14-30-28-33(18-22-36(30)35)44-24-10-6-8-12-26-46-38(41)4-2/h3-4,13-22,27-28H,1-2,5-12,23-26H2.
What are the key properties of 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate?
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate has a molecular weight of 654.83 g/mol, XLogP of 9.26, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 155241615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).