3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one

C38H50O3 — CID 59197309

IUPAC3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2C(=O)Oc3ccc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C38H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-40-34-26-23-32(24-27-34)37-35-30-33(31-21-18-17-19-22-31)25-28-36(35)41-38(37)39/h17-19,21-28,30,37H,2-16,20,29H2,1H3
InChIKeyUPCFAXFKYGNTNO-UHFFFAOYSA-N
MW554.82 g/mol
LogP11.04
Rot. Bonds20

About 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one

3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one (PubChem CID 59197309) has the molecular formula C38H50O3 and a molecular weight of 554.82 g/mol. Its IUPAC name is 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one
PubChem CID59197309
Molecular FormulaC38H50O3
Molecular Weight554.82 g/mol
Exact Mass554.38
IUPAC Name3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2C(=O)Oc3ccc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C38H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-40-34-26-23-32(24-27-34)37-35-30-33(31-21-18-17-19-22-31)25-28-36(35)41-38(37)39/h17-19,21-28,30,37H,2-16,20,29H2,1H3
InChIKeyUPCFAXFKYGNTNO-UHFFFAOYSA-N
XLogP11.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one
CID 67876187
1-pentoxy-4-phenylbenzene
CID 7021155
5,7-ditert-butyl-3-(4-octoxyphenyl)-3H-1-benzofuran-2-one
CID 168735004
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
CID 67856737
9-(4-hexoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094316
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700

Frequently Asked Questions

What is the IUPAC name of 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one (CID 59197309) is 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one is CCCCCCCCCCCCCCCCCCOc1ccc(C2C(=O)Oc3ccc(-c4ccccc4)cc32)cc1.
What is the InChIKey of 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one?
The InChIKey is UPCFAXFKYGNTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-40-34-26-23-32(24-27-34)37-35-30-33(31-21-18-17-19-22-31)25-28-36(35)41-38(37)39/h17-19,21-28,30,37H,2-16,20,29H2,1H3.
What are the key properties of 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one?
3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one has a molecular weight of 554.82 g/mol, XLogP of 11.04, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octadecoxyphenyl)-5-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 59197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).