2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid

C19H18O4 — CID 123486434

IUPAC2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid
SMILESC=Cc1cccc(C)c1COc1cc(C(=O)C(=O)O)ccc1C
InChIInChI=1S/C19H18O4/c1-4-14-7-5-6-12(2)16(14)11-23-17-10-15(9-8-13(17)3)18(20)19(21)22/h4-10H,1,11H2,2-3H3,(H,21,22)
InChIKeyXJQPHAIPENZWBO-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.79
Rot. Bonds6

About 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid

2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid (PubChem CID 123486434) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid
PubChem CID123486434
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid
SMILESC=Cc1cccc(C)c1COc1cc(C(=O)C(=O)O)ccc1C
InChIInChI=1S/C19H18O4/c1-4-14-7-5-6-12(2)16(14)11-23-17-10-15(9-8-13(17)3)18(20)19(21)22/h4-10H,1,11H2,2-3H3,(H,21,22)
InChIKeyXJQPHAIPENZWBO-UHFFFAOYSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
[3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenyl]-phenylmethanone
CID 144659514
3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene
CID 87257616
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122492517
1-[4-methyl-3-[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoxy]phenyl]ethanone
CID 144776022
1-ethenyl-3-methyl-2-(pentan-2-yloxymethyl)benzene
CID 139784147
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117278225
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid (CID 123486434) is 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid is C=Cc1cccc(C)c1COc1cc(C(=O)C(=O)O)ccc1C.
What is the InChIKey of 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid?
The InChIKey is XJQPHAIPENZWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-4-14-7-5-6-12(2)16(14)11-23-17-10-15(9-8-13(17)3)18(20)19(21)22/h4-10H,1,11H2,2-3H3,(H,21,22).
What are the key properties of 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid?
2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid has a molecular weight of 310.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-ethenyl-6-methylphenyl)methoxy]-4-methylphenyl]-2-oxoacetic acid is sourced from PubChem (CID 123486434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).