1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate

C19H18O5 — CID 19132591

IUPAC1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
SMILESCOC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O5/c1-23-18(21)11-12-19(22)24-13-17(20)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyCGIRIOFZGMKBNU-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.03
Rot. Bonds7

About 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate

1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate (PubChem CID 19132591) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
PubChem CID19132591
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
SMILESCOC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O5/c1-23-18(21)11-12-19(22)24-13-17(20)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyCGIRIOFZGMKBNU-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
[2-oxo-2-(4-phenylphenyl)ethyl] 3-hydroxybutanoate
CID 602375
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-phenylphenyl)acetate
CID 7704319
(2-anilino-2-oxoethyl) 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971115
methyl 2-[(R)-(2-oxo-2-phenacyloxyethyl)sulfinyl]acetate
CID 11077363
[2-oxo-2-(4-phenylphenyl)ethyl] (3S)-3-phenylbutanoate
CID 7228115
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971558
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644736
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 55404534
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971401
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841014

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate (CID 19132591) is 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate is COC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate?
The InChIKey is CGIRIOFZGMKBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-23-18(21)11-12-19(22)24-13-17(20)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3.
What are the key properties of 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate?
1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate has a molecular weight of 326.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate is sourced from PubChem (CID 19132591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).