3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid

C24H20O5 — CID 161072463

IUPAC3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C(=O)c1ccc(C)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H20O5/c1-15-10-12-18(13-11-15)22(27)23(29-24(28)16(2)14-21(25)26)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,23H,2,14H2,1H3,(H,25,26)
InChIKeyUEVKXGLZFUPFDZ-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.65
Rot. Bonds7

About 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid

3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid (PubChem CID 161072463) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid
PubChem CID161072463
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C(=O)c1ccc(C)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H20O5/c1-15-10-12-18(13-11-15)22(27)23(29-24(28)16(2)14-21(25)26)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,23H,2,14H2,1H3,(H,25,26)
InChIKeyUEVKXGLZFUPFDZ-UHFFFAOYSA-N
XLogP4.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507
[(1R)-2-(4-bromophenyl)-1-naphthalen-1-yl-2-oxoethyl] N,N-di(propan-2-yl)carbamate
CID 102576545
3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid
CID 139970966
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355
2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid
CID 77183065
bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
CID 141044770
N-(4-methylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396986
4-naphthalen-1-yloxy-3,4-dioxobutanoic acid
CID 54039245
methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
CID 164516866
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
methyl 2-naphthalen-1-yl-2-phenylmethoxyacetate
CID 20726922
3-naphthalen-1-ylbutanoic acid
CID 43211329

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid?
The IUPAC name of 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid (CID 161072463) is 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC(C(=O)c1ccc(C)cc1)c1cccc2ccccc12.
What is the InChIKey of 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid?
The InChIKey is UEVKXGLZFUPFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-15-10-12-18(13-11-15)22(27)23(29-24(28)16(2)14-21(25)26)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,23H,2,14H2,1H3,(H,25,26).
What are the key properties of 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid?
3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid has a molecular weight of 388.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid is sourced from PubChem (CID 161072463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).