[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate

C34H30O6S — CID 155241826

IUPAC[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2cc(-c3ccc(C(=O)Sc4ccc(OC(=O)C(=C)C)cc4)cc3)ccc2c1
InChIInChI=1S/C34H30O6S/c1-4-32(35)39-20-6-5-19-38-30-14-13-27-21-26(11-12-28(27)22-30)24-7-9-25(10-8-24)34(37)41-31-17-15-29(16-18-31)40-33(36)23(2)3/h4,7-18,21-22H,1-2,5-6,19-20H2,3H3
InChIKeyWLMDXIOEPLYUDX-UHFFFAOYSA-N
MW566.68 g/mol
LogP7.81
Rot. Bonds12

About [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate

[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 155241826) has the molecular formula C34H30O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
PubChem CID155241826
Molecular FormulaC34H30O6S
Molecular Weight566.68 g/mol
Exact Mass566.18
IUPAC Name[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2cc(-c3ccc(C(=O)Sc4ccc(OC(=O)C(=C)C)cc4)cc3)ccc2c1
InChIInChI=1S/C34H30O6S/c1-4-32(35)39-20-6-5-19-38-30-14-13-27-21-26(11-12-28(27)22-30)24-7-9-25(10-8-24)34(37)41-31-17-15-29(16-18-31)40-33(36)23(2)3/h4,7-18,21-22H,1-2,5-6,19-20H2,3H3
InChIKeyWLMDXIOEPLYUDX-UHFFFAOYSA-N
XLogP7.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
4-O-cyclohexyl 1-O-[3-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxypropyl] 2-methylidenebutanedioate
CID 155241573
[4-[3-[3,5-bis(2-prop-2-enoyloxyethoxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118907751

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate (CID 155241826) is [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate is C=CC(=O)OCCCCOc1ccc2cc(-c3ccc(C(=O)Sc4ccc(OC(=O)C(=C)C)cc4)cc3)ccc2c1.
What is the InChIKey of [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is WLMDXIOEPLYUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6S/c1-4-32(35)39-20-6-5-19-38-30-14-13-27-21-26(11-12-28(27)22-30)24-7-9-25(10-8-24)34(37)41-31-17-15-29(16-18-31)40-33(36)23(2)3/h4,7-18,21-22H,1-2,5-6,19-20H2,3H3.
What are the key properties of [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate?
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 566.68 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155241826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).