2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate

C41H58O6 — CID 139442850

IUPAC2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(CCOCC3CCOCC3)cc2CCOC(=O)C(=C)C)ccc1CCCCCCCCC
InChIInChI=1S/C41H58O6/c1-6-7-8-9-10-11-12-13-35-15-16-37(29-36(35)21-26-46-40(42)31(2)3)39-17-14-33(18-25-45-30-34-19-23-44-24-20-34)28-38(39)22-27-47-41(43)32(4)5/h14-17,28-29,34H,2,4,6-13,18-27,30H2,1,3,5H3
InChIKeyDFXRNFQUBIIBBX-UHFFFAOYSA-N
MW646.91 g/mol
LogP8.96
Rot. Bonds22

About 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 139442850) has the molecular formula C41H58O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID139442850
Molecular FormulaC41H58O6
Molecular Weight646.91 g/mol
Exact Mass646.42
IUPAC Name2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(CCOCC3CCOCC3)cc2CCOC(=O)C(=C)C)ccc1CCCCCCCCC
InChIInChI=1S/C41H58O6/c1-6-7-8-9-10-11-12-13-35-15-16-37(29-36(35)21-26-46-40(42)31(2)3)39-17-14-33(18-25-45-30-34-19-23-44-24-20-34)28-38(39)22-27-47-41(43)32(4)5/h14-17,28-29,34H,2,4,6-13,18-27,30H2,1,3,5H3
InChIKeyDFXRNFQUBIIBBX-UHFFFAOYSA-N
XLogP8.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 58.96
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

2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 139442910
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
3-[5-(2,6-dimethyl-4-octylphenyl)-2-[2-[(4-oxocyclohexyl)methoxy]ethyl]phenyl]propyl 2-methylprop-2-enoate;[5-(4-dodecyl-2-fluorophenyl)-2-[(5-ethyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]methyl 2-methylprop-2-enoate;2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-(2-pyridin-2-yloxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate;[5-(4-nonylphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]methyl 2-methylprop-2-enoate
CID 165051967
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenyl)acetyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769959
2-[2-(3-fluoro-4-octoxyphenyl)-5-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139442882

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate (CID 139442850) is 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(CCOCC3CCOCC3)cc2CCOC(=O)C(=C)C)ccc1CCCCCCCCC.
What is the InChIKey of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is DFXRNFQUBIIBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O6/c1-6-7-8-9-10-11-12-13-35-15-16-37(29-36(35)21-26-46-40(42)31(2)3)39-17-14-33(18-25-45-30-34-19-23-44-24-20-34)28-38(39)22-27-47-41(43)32(4)5/h14-17,28-29,34H,2,4,6-13,18-27,30H2,1,3,5H3.
What are the key properties of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate?
2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 646.91 g/mol, XLogP of 8.96, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139442850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).