benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate

C25H24O4 — CID 166440320

IUPACbenzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
SMILESCOc1ccc(CCCC(=O)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H24O4/c1-28-23-16-10-19(11-17-23)8-5-9-24(26)21-12-14-22(15-13-21)25(27)29-18-20-6-3-2-4-7-20/h2-4,6-7,10-17H,5,8-9,18H2,1H3
InChIKeyRSVKBBICBZFCNY-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.26
Rot. Bonds9

About benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate

benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate (PubChem CID 166440320) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
PubChem CID166440320
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namebenzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
SMILESCOc1ccc(CCCC(=O)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H24O4/c1-28-23-16-10-19(11-17-23)8-5-9-24(26)21-12-14-22(15-13-21)25(27)29-18-20-6-3-2-4-7-20/h2-4,6-7,10-17H,5,8-9,18H2,1H3
InChIKeyRSVKBBICBZFCNY-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
CID 141435964
(4-methoxyphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16577371
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
6-(3-methoxyphenyl)-1-(4-methoxyphenyl)hexan-1-one
CID 164679633

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate?
The IUPAC name of benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate (CID 166440320) is benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate.
What is the SMILES notation for benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate?
The canonical SMILES for benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate is COc1ccc(CCCC(=O)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate?
The InChIKey is RSVKBBICBZFCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-28-23-16-10-19(11-17-23)8-5-9-24(26)21-12-14-22(15-13-21)25(27)29-18-20-6-3-2-4-7-20/h2-4,6-7,10-17H,5,8-9,18H2,1H3.
What are the key properties of benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate?
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate has a molecular weight of 388.46 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate is sourced from PubChem (CID 166440320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).