11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate

C33H44O5 — CID 175181680

IUPAC11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1cccc2c1OC(=O)C2c1ccc(CCCCC)cc1
InChIInChI=1S/C33H44O5/c1-3-5-13-17-26-20-22-27(23-21-26)31-28-18-16-19-29(32(28)38-33(31)35)36-24-14-11-9-7-6-8-10-12-15-25-37-30(34)4-2/h4,16,18-23,31H,2-3,5-15,17,24-25H2,1H3
InChIKeyXPGOKFBSMSBSDT-UHFFFAOYSA-N
MW520.71 g/mol
LogP8.09
Rot. Bonds19

About 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate

11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate (PubChem CID 175181680) has the molecular formula C33H44O5 and a molecular weight of 520.71 g/mol. Its IUPAC name is 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate
PubChem CID175181680
Molecular FormulaC33H44O5
Molecular Weight520.71 g/mol
Exact Mass520.32
IUPAC Name11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1cccc2c1OC(=O)C2c1ccc(CCCCC)cc1
InChIInChI=1S/C33H44O5/c1-3-5-13-17-26-20-22-27(23-21-26)31-28-18-16-19-29(32(28)38-33(31)35)36-24-14-11-9-7-6-8-10-12-15-25-37-30(34)4-2/h4,16,18-23,31H,2-3,5-15,17,24-25H2,1H3
InChIKeyXPGOKFBSMSBSDT-UHFFFAOYSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 58.09
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate
CID 156632598
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate?
The IUPAC name of 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate (CID 175181680) is 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate.
What is the SMILES notation for 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate?
The canonical SMILES for 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1cccc2c1OC(=O)C2c1ccc(CCCCC)cc1.
What is the InChIKey of 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate?
The InChIKey is XPGOKFBSMSBSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O5/c1-3-5-13-17-26-20-22-27(23-21-26)31-28-18-16-19-29(32(28)38-33(31)35)36-24-14-11-9-7-6-8-10-12-15-25-37-30(34)4-2/h4,16,18-23,31H,2-3,5-15,17,24-25H2,1H3.
What are the key properties of 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate?
11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate has a molecular weight of 520.71 g/mol, XLogP of 8.09, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate is sourced from PubChem (CID 175181680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).