2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C38H46O8 — CID 135164161

IUPAC2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3C)cc2CC)cc1OCCOC(=O)C(=C)CO
InChIInChI=1S/C38H46O8/c1-6-8-9-10-29-11-14-33(26(3)21-29)31-12-15-34(30(7-2)22-31)32-13-16-35(43-17-19-45-37(41)27(4)24-39)36(23-32)44-18-20-46-38(42)28(5)25-40/h11-16,21-23,39-40H,4-10,17-20,24-25H2,1-3H3
InChIKeyLFKVGJIQUQTAGQ-UHFFFAOYSA-N
MW630.78 g/mol
LogP6.57
Rot. Bonds19

About 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 135164161) has the molecular formula C38H46O8 and a molecular weight of 630.78 g/mol. Its IUPAC name is 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID135164161
Molecular FormulaC38H46O8
Molecular Weight630.78 g/mol
Exact Mass630.32
IUPAC Name2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3C)cc2CC)cc1OCCOC(=O)C(=C)CO
InChIInChI=1S/C38H46O8/c1-6-8-9-10-29-11-14-33(26(3)21-29)31-12-15-34(30(7-2)22-31)32-13-16-35(43-17-19-45-37(41)27(4)24-39)36(23-32)44-18-20-46-38(42)28(5)25-40/h11-16,21-23,39-40H,4-10,17-20,24-25H2,1-3H3
InChIKeyLFKVGJIQUQTAGQ-UHFFFAOYSA-N
XLogP6.57
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 56.57
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
[4-[4-[3-ethyl-4-(6-pentyl-4a,8a-dihydronaphthalen-2-yl)phenyl]-3-methylphenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244778
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
[3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate
CID 139525438
[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]-1-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]cyclohexyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 138698991
[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245815
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 135164161) is 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3C)cc2CC)cc1OCCOC(=O)C(=C)CO.
What is the InChIKey of 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is LFKVGJIQUQTAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O8/c1-6-8-9-10-29-11-14-33(26(3)21-29)31-12-15-34(30(7-2)22-31)32-13-16-35(43-17-19-45-37(41)27(4)24-39)36(23-32)44-18-20-46-38(42)28(5)25-40/h11-16,21-23,39-40H,4-10,17-20,24-25H2,1-3H3.
What are the key properties of 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 630.78 g/mol, XLogP of 6.57, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 135164161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).