2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid

C22H24O4 — CID 89151072

IUPAC2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid
SMILESC=Cc1ccc(CC(C(=O)O)C(CCc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H24O4/c1-3-16-8-10-18(11-9-16)14-20(22(25)26)19(21(23)24)13-12-17-6-4-15(2)5-7-17/h3-11,19-20H,1,12-14H2,2H3,(H,23,24)(H,25,26)
InChIKeyMGDCWESOELSRGF-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.21
Rot. Bonds9

About 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid

2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid (PubChem CID 89151072) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid
PubChem CID89151072
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid
SMILESC=Cc1ccc(CC(C(=O)O)C(CCc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H24O4/c1-3-16-8-10-18(11-9-16)14-20(22(25)26)19(21(23)24)13-12-17-6-4-15(2)5-7-17/h3-11,19-20H,1,12-14H2,2H3,(H,23,24)(H,25,26)
InChIKeyMGDCWESOELSRGF-UHFFFAOYSA-N
XLogP4.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid
CID 174620231
(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
CID 58223580
1,4-bis(4-methylphenyl)butan-2-ol
CID 63016226
bis(1-ethenyl-4-methylbenzene);formaldehyde
CID 144930982
2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane
CID 143015850
2-(4-ethenylphenyl)ethane-1,1-diol
CID 166912920
CID 174976037
CID 174976037
1-ethenyl-4-methylbenzene;methane
CID 142136023
1-(chloromethyl)-4-ethenylbenzene;1-ethenyl-4-methylbenzene
CID 21201014
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
azane;1-ethenyl-4-(3-ethylpentyl)benzene
CID 175164173
(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 828970

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid?
The IUPAC name of 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid (CID 89151072) is 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid.
What is the SMILES notation for 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid?
The canonical SMILES for 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid is C=Cc1ccc(CC(C(=O)O)C(CCc2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid?
The InChIKey is MGDCWESOELSRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-16-8-10-18(11-9-16)14-20(22(25)26)19(21(23)24)13-12-17-6-4-15(2)5-7-17/h3-11,19-20H,1,12-14H2,2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid?
2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid has a molecular weight of 352.43 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid is sourced from PubChem (CID 89151072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).