2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate

C33H40O5 — CID 134193433

IUPAC2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1OCCO
InChIInChI=1S/C33H40O5/c1-5-7-8-9-25-10-12-27(13-11-25)28-14-16-30(26(6-2)22-28)29-15-17-31(36-19-18-34)32(23-29)37-20-21-38-33(35)24(3)4/h10-17,22-23,34H,3,5-9,18-21H2,1-2,4H3
InChIKeyVKPSWZDPKQFEBY-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.18
Rot. Bonds15

About 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate

2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134193433) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134193433
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Name2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1OCCO
InChIInChI=1S/C33H40O5/c1-5-7-8-9-25-10-12-27(13-11-25)28-14-16-30(26(6-2)22-28)29-15-17-31(36-19-18-34)32(23-29)37-20-21-38-33(35)24(3)4/h10-17,22-23,34H,3,5-9,18-21H2,1-2,4H3
InChIKeyVKPSWZDPKQFEBY-UHFFFAOYSA-N
XLogP7.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[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
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
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
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223
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
2-[2-(2-hydroxyethoxy)-5-(4-methylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200412
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate (CID 134193433) is 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)ccc1OCCO.
What is the InChIKey of 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is VKPSWZDPKQFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5/c1-5-7-8-9-25-10-12-27(13-11-25)28-14-16-30(26(6-2)22-28)29-15-17-31(36-19-18-34)32(23-29)37-20-21-38-33(35)24(3)4/h10-17,22-23,34H,3,5-9,18-21H2,1-2,4H3.
What are the key properties of 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate?
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 516.68 g/mol, XLogP of 7.18, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).