6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate

C37H44O6 — CID 59459924

IUPAC6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C37H44O6/c1-4-36(38)42-26-12-8-6-10-24-40-33-19-14-30(15-20-33)32-18-23-35(29(3)28-32)31-16-21-34(22-17-31)41-25-11-7-9-13-27-43-37(39)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3
InChIKeyRPUKNRKXVHCMOT-UHFFFAOYSA-N
MW584.75 g/mol
LogP8.67
Rot. Bonds20

About 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate

6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59459924) has the molecular formula C37H44O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
PubChem CID59459924
Molecular FormulaC37H44O6
Molecular Weight584.75 g/mol
Exact Mass584.31
IUPAC Name6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C37H44O6/c1-4-36(38)42-26-12-8-6-10-24-40-33-19-14-30(15-20-33)32-18-23-35(29(3)28-32)31-16-21-34(22-17-31)41-25-11-7-9-13-27-43-37(39)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3
InChIKeyRPUKNRKXVHCMOT-UHFFFAOYSA-N
XLogP8.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154048758
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate
CID 142377297
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate (CID 59459924) is 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is RPUKNRKXVHCMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O6/c1-4-36(38)42-26-12-8-6-10-24-40-33-19-14-30(15-20-33)32-18-23-35(29(3)28-32)31-16-21-34(22-17-31)41-25-11-7-9-13-27-43-37(39)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3.
What are the key properties of 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate?
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 584.75 g/mol, XLogP of 8.67, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59459924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).