4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate

C19H20O5 — CID 144823143

IUPAC4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCc1cc(CO)cc(-c2ccccc2)c1
InChIInChI=1S/C19H20O5/c1-23-18(21)7-8-19(22)24-13-15-9-14(12-20)10-17(11-15)16-5-3-2-4-6-16/h2-6,9-11,20H,7-8,12-13H2,1H3
InChIKeyCCRWWFLPQMGCKJ-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.84
Rot. Bonds7

About 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate

4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate (PubChem CID 144823143) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate
PubChem CID144823143
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCc1cc(CO)cc(-c2ccccc2)c1
InChIInChI=1S/C19H20O5/c1-23-18(21)7-8-19(22)24-13-15-9-14(12-20)10-17(11-15)16-5-3-2-4-6-16/h2-6,9-11,20H,7-8,12-13H2,1H3
InChIKeyCCRWWFLPQMGCKJ-UHFFFAOYSA-N
XLogP2.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
CID 118004977
4-[(3-methyl-5-phenylphenyl)methoxy]-4-oxobutanoic acid
CID 134565187
4-oxo-4-[(3-phenylphenyl)methoxy]butanoic acid
CID 123340763
1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
CID 19132591
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
(3-phenylphenyl)methyl propanoate
CID 67574989
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 2-[3-[(3,5-diphenylphenyl)methoxy]phenoxy]acetate
CID 139707056
formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106
benzyl 4-oxo-5-(4-phenylphenyl)pentanoate
CID 167054854
dibenzyl 4-oxoheptanedioate
CID 14639376

Frequently Asked Questions

What is the IUPAC name of 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate (CID 144823143) is 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCc1cc(CO)cc(-c2ccccc2)c1.
What is the InChIKey of 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate?
The InChIKey is CCRWWFLPQMGCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-23-18(21)7-8-19(22)24-13-15-9-14(12-20)10-17(11-15)16-5-3-2-4-6-16/h2-6,9-11,20H,7-8,12-13H2,1H3.
What are the key properties of 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate?
4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate has a molecular weight of 328.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[3-(hydroxymethyl)-5-phenylphenyl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 144823143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).