6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate

C38H38O7S — CID 155241570

IUPAC6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Sc3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)ccc2c1
InChIInChI=1S/C38H38O7S/c1-3-36(39)44-23-8-6-5-7-22-43-34-19-14-30-26-32(11-10-31(30)27-34)38(41)46-35-20-15-29(16-21-35)28-12-17-33(18-13-28)42-24-9-25-45-37(40)4-2/h3-4,10-21,26-27H,1-2,5-9,22-25H2
InChIKeyKYCWBJIGULLRPW-UHFFFAOYSA-N
MW638.78 g/mol
LogP8.61
Rot. Bonds18

About 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate

6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate (PubChem CID 155241570) has the molecular formula C38H38O7S and a molecular weight of 638.78 g/mol. Its IUPAC name is 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate.

Molecular Properties

Compound Name6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
PubChem CID155241570
Molecular FormulaC38H38O7S
Molecular Weight638.78 g/mol
Exact Mass638.23
IUPAC Name6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Sc3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)ccc2c1
InChIInChI=1S/C38H38O7S/c1-3-36(39)44-23-8-6-5-7-22-43-34-19-14-30-26-32(11-10-31(30)27-34)38(41)46-35-20-15-29(16-21-35)28-12-17-33(18-13-28)42-24-9-25-45-37(40)4-2/h3-4,10-21,26-27H,1-2,5-9,22-25H2
InChIKeyKYCWBJIGULLRPW-UHFFFAOYSA-N
XLogP8.61
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 58.61
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
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
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate (CID 155241570) is 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Sc3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)ccc2c1.
What is the InChIKey of 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate?
The InChIKey is KYCWBJIGULLRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O7S/c1-3-36(39)44-23-8-6-5-7-22-43-34-19-14-30-26-32(11-10-31(30)27-34)38(41)46-35-20-15-29(16-21-35)28-12-17-33(18-13-28)42-24-9-25-45-37(40)4-2/h3-4,10-21,26-27H,1-2,5-9,22-25H2.
What are the key properties of 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate?
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate has a molecular weight of 638.78 g/mol, XLogP of 8.61, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 155241570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).