3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate

C26H26O4 — CID 175176228

IUPAC3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
SMILESO=C(CC(=O)OCc1ccccc1)OCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O4/c27-25(19-26(28)30-20-21-11-4-1-5-12-21)29-18-10-17-24(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24H,10,17-20H2
InChIKeyZSEDAUTUQGYRFZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.28
Rot. Bonds10

About 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate

3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate (PubChem CID 175176228) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
PubChem CID175176228
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
SMILESO=C(CC(=O)OCc1ccccc1)OCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O4/c27-25(19-26(28)30-20-21-11-4-1-5-12-21)29-18-10-17-24(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24H,10,17-20H2
InChIKeyZSEDAUTUQGYRFZ-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl propanoate;butyl propanoate
CID 19966788
bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
CID 67183181
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
benzyl 4-propanoyloxybutanoate
CID 163613543
3,3-diphenylpropyl 3-oxopentanoate
CID 70118835
dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
CID 69143266
4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate
CID 129012963
4-O-benzyl 1-O-octyl butanedioate
CID 528266
(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
CID 101339378

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate?
The IUPAC name of 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate (CID 175176228) is 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate is O=C(CC(=O)OCc1ccccc1)OCCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate?
The InChIKey is ZSEDAUTUQGYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c27-25(19-26(28)30-20-21-11-4-1-5-12-21)29-18-10-17-24(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24H,10,17-20H2.
What are the key properties of 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate?
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate has a molecular weight of 402.49 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate is sourced from PubChem (CID 175176228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).