[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate

C31H38O5 — CID 58173573

IUPAC[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate
SMILESCCc1ccc(-c2c(-c3ccccc3)oc(C)c2C(=O)OC(C)CCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H38O5/c1-7-23-17-19-24(20-18-23)28-27(22(3)35-29(28)25-14-9-8-10-15-25)30(33)34-21(2)13-11-12-16-26(32)36-31(4,5)6/h8-10,14-15,17-21H,7,11-13,16H2,1-6H3
InChIKeyNTWKTZYJKAUDMH-UHFFFAOYSA-N
MW490.64 g/mol
LogP7.93
Rot. Bonds10

About [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate

[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate (PubChem CID 58173573) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Name[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate
PubChem CID58173573
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Name[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate
SMILESCCc1ccc(-c2c(-c3ccccc3)oc(C)c2C(=O)OC(C)CCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H38O5/c1-7-23-17-19-24(20-18-23)28-27(22(3)35-29(28)25-14-9-8-10-15-25)30(33)34-21(2)13-11-12-16-26(32)36-31(4,5)6/h8-10,14-15,17-21H,7,11-13,16H2,1-6H3
InChIKeyNTWKTZYJKAUDMH-UHFFFAOYSA-N
XLogP7.93
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate with MolForge

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Related Compounds

tert-butyl (6R)-6-[5-(5-ethyl-2-pyridinyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 25124064
tert-butyl (6R)-6-[5-(4-ethylphenyl)-6-(2-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 58016900
tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate
CID 59544057
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
ethyl 2-methoxy-4,5-diphenylfuran-3-carboxylate
CID 11056368
tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate
CID 67159886
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228

Frequently Asked Questions

What is the IUPAC name of [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate?
The IUPAC name of [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate (CID 58173573) is [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate.
What is the SMILES notation for [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate?
The canonical SMILES for [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate is CCc1ccc(-c2c(-c3ccccc3)oc(C)c2C(=O)OC(C)CCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate?
The InChIKey is NTWKTZYJKAUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O5/c1-7-23-17-19-24(20-18-23)28-27(22(3)35-29(28)25-14-9-8-10-15-25)30(33)34-21(2)13-11-12-16-26(32)36-31(4,5)6/h8-10,14-15,17-21H,7,11-13,16H2,1-6H3.
What are the key properties of [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate?
[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl] 4-(4-ethylphenyl)-2-methyl-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 58173573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).