methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate

C26H26O4 — CID 10668818

IUPACmethyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate
SMILESCOC(=O)CCC(C(=O)c1cccc(OCc2ccccc2)c1)c1ccc(C)cc1
InChIInChI=1S/C26H26O4/c1-19-11-13-21(14-12-19)24(15-16-25(27)29-2)26(28)22-9-6-10-23(17-22)30-18-20-7-4-3-5-8-20/h3-14,17,24H,15-16,18H2,1-2H3
InChIKeyCVBHUYRFSDDMJD-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.49
Rot. Bonds9

About methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate

methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate (PubChem CID 10668818) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate
PubChem CID10668818
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Namemethyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate
SMILESCOC(=O)CCC(C(=O)c1cccc(OCc2ccccc2)c1)c1ccc(C)cc1
InChIInChI=1S/C26H26O4/c1-19-11-13-21(14-12-19)24(15-16-25(27)29-2)26(28)22-9-6-10-23(17-22)30-18-20-7-4-3-5-8-20/h3-14,17,24H,15-16,18H2,1-2H3
InChIKeyCVBHUYRFSDDMJD-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-3-phenyl-4-(3-phenylmethoxyphenyl)butanoic acid
CID 10689868
(4S)-5-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-oxo-4-phenylpentanoic acid
CID 70225759
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10543442
(4S)-5-oxo-5-(3-phenylmethoxyphenyl)-4-pyridin-2-ylpentanoic acid
CID 70226743
(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-phenylmethoxybenzamide
CID 97498534
5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010320
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-phenylmethoxybenzamide
CID 38005412

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate?
The IUPAC name of methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate (CID 10668818) is methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate?
The canonical SMILES for methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate is COC(=O)CCC(C(=O)c1cccc(OCc2ccccc2)c1)c1ccc(C)cc1.
What is the InChIKey of methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate?
The InChIKey is CVBHUYRFSDDMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-19-11-13-21(14-12-19)24(15-16-25(27)29-2)26(28)22-9-6-10-23(17-22)30-18-20-7-4-3-5-8-20/h3-14,17,24H,15-16,18H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate?
methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate has a molecular weight of 402.49 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate is sourced from PubChem (CID 10668818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).