1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate

C26H32O5 — CID 167054921

IUPAC1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate
SMILESCC(C)OC(=O)C(C)C(C(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32O5/c1-17(2)30-24(28)18(3)23(25(29)31-26(4,5)6)22(27)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-15,17-18,23H,16H2,1-6H3
InChIKeySVDOXGRRQROZND-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.01
Rot. Bonds8

About 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate

1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate (PubChem CID 167054921) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate
PubChem CID167054921
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate
SMILESCC(C)OC(=O)C(C)C(C(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32O5/c1-17(2)30-24(28)18(3)23(25(29)31-26(4,5)6)22(27)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-15,17-18,23H,16H2,1-6H3
InChIKeySVDOXGRRQROZND-UHFFFAOYSA-N
XLogP5.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate
CID 175104747
propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate
CID 137358713
tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
CID 58675133
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate (CID 167054921) is 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate is CC(C)OC(=O)C(C)C(C(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate?
The InChIKey is SVDOXGRRQROZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-17(2)30-24(28)18(3)23(25(29)31-26(4,5)6)22(27)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20/h7-15,17-18,23H,16H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate?
1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate has a molecular weight of 424.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate is sourced from PubChem (CID 167054921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).