4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate

C21H24O5 — CID 91728342

IUPAC4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H24O5/c1-16(2)14-24-20(22)12-13-21(23)25-15-17-8-10-19(11-9-17)26-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3
InChIKeyLUVCBMAVBVHVKQ-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.50
Rot. Bonds9

About 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate

4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate (PubChem CID 91728342) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate
PubChem CID91728342
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H24O5/c1-16(2)14-24-20(22)12-13-21(23)25-15-17-8-10-19(11-9-17)26-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3
InChIKeyLUVCBMAVBVHVKQ-UHFFFAOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91709143
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
dibenzyl 4-oxoheptanedioate
CID 14639376
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzyl (4S)-4-fluoropentanoate
CID 162416936
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
CID 131999377
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate
CID 54439689
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate (CID 91728342) is 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate is CC(C)COC(=O)CCC(=O)OCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate?
The InChIKey is LUVCBMAVBVHVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-16(2)14-24-20(22)12-13-21(23)25-15-17-8-10-19(11-9-17)26-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3.
What are the key properties of 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate?
4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate has a molecular weight of 356.42 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate is sourced from PubChem (CID 91728342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).