benzyl 4-(4-methoxyphenyl)-4-oxobutanoate

C18H18O4 — CID 14321218

IUPACbenzyl 4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-21-16-9-7-15(8-10-16)17(19)11-12-18(20)22-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyICYPPRUNAIZZHN-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.40
Rot. Bonds7

About benzyl 4-(4-methoxyphenyl)-4-oxobutanoate

benzyl 4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 14321218) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl 4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID14321218
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namebenzyl 4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-21-16-9-7-15(8-10-16)17(19)11-12-18(20)22-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeyICYPPRUNAIZZHN-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 141375174
dibenzyl 4-oxoheptanedioate
CID 14639376
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
3-anilino-1-(4-methoxyphenyl)propan-1-one
CID 766931
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate
CID 134392663
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
4-O-amino 1-O-benzyl butanedioate
CID 54013080
[2-(3-methoxyphenyl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 4271424

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of benzyl 4-(4-methoxyphenyl)-4-oxobutanoate (CID 14321218) is benzyl 4-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for benzyl 4-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for benzyl 4-(4-methoxyphenyl)-4-oxobutanoate is COc1ccc(C(=O)CCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is ICYPPRUNAIZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-16-9-7-15(8-10-16)17(19)11-12-18(20)22-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3.
What are the key properties of benzyl 4-(4-methoxyphenyl)-4-oxobutanoate?
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 298.34 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 14321218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).