methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate

C25H24O4 — CID 88870261

IUPACmethyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate
SMILESCOC(=O)C[C@H](C=O)c1ccc(OCc2cccc(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C25H24O4/c1-18-6-8-20(9-7-18)22-5-3-4-19(14-22)17-29-24-12-10-21(11-13-24)23(16-26)15-25(27)28-2/h3-14,16,23H,15,17H2,1-2H3/t23-/m1/s1
InChIKeyBXTIPDAYQZDYJZ-HSZRJFAPSA-N
MW388.46 g/mol
LogP5.09
Rot. Bonds8

About methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate

methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate (PubChem CID 88870261) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate
PubChem CID88870261
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namemethyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate
SMILESCOC(=O)C[C@H](C=O)c1ccc(OCc2cccc(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C25H24O4/c1-18-6-8-20(9-7-18)22-5-3-4-19(14-22)17-29-24-12-10-21(11-13-24)23(16-26)15-25(27)28-2/h3-14,16,23H,15,17H2,1-2H3/t23-/m1/s1
InChIKeyBXTIPDAYQZDYJZ-HSZRJFAPSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
CID 59132605
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate?
The IUPAC name of methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate (CID 88870261) is methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate is COC(=O)C[C@H](C=O)c1ccc(OCc2cccc(-c3ccc(C)cc3)c2)cc1.
What is the InChIKey of methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate?
The InChIKey is BXTIPDAYQZDYJZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24O4/c1-18-6-8-20(9-7-18)22-5-3-4-19(14-22)17-29-24-12-10-21(11-13-24)23(16-26)15-25(27)28-2/h3-14,16,23H,15,17H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate?
methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate has a molecular weight of 388.46 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate is sourced from PubChem (CID 88870261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).