[3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate

C24H21NO4 — CID 90291391

IUPAC[3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N(c2cccc(OC=O)c2)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H21NO4/c1-4-24(27)29-23-10-6-8-20(15-23)25(21-12-11-17(2)18(3)13-21)19-7-5-9-22(14-19)28-16-26/h4-16H,1H2,2-3H3
InChIKeyLJXFLKKKGHJSFJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.40
Rot. Bonds7

About [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate

[3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate (PubChem CID 90291391) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate
PubChem CID90291391
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name[3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N(c2cccc(OC=O)c2)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C24H21NO4/c1-4-24(27)29-23-10-6-8-20(15-23)25(21-12-11-17(2)18(3)13-21)19-7-5-9-22(14-19)28-16-26/h4-16H,1H2,2-3H3
InChIKeyLJXFLKKKGHJSFJ-UHFFFAOYSA-N
XLogP5.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chloro-N-(3-prop-2-enoyloxyphenyl)anilino)phenyl] prop-2-enoate
CID 59832753
[3-(3-methoxy-N-(3-methylphenyl)anilino)phenyl] prop-2-enoate
CID 163477800
[3-(4-chloro-N-(3-methoxyphenyl)anilino)phenyl] prop-2-enoate
CID 163940283
[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 22089770
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate
CID 58520027
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192
[2-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methyl prop-2-enoate
CID 155273416
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
CID 88981931
[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 89169451
[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 156673241

Frequently Asked Questions

What is the IUPAC name of [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate?
The IUPAC name of [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate (CID 90291391) is [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate.
What is the SMILES notation for [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate?
The canonical SMILES for [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate is C=CC(=O)Oc1cccc(N(c2cccc(OC=O)c2)c2ccc(C)c(C)c2)c1.
What is the InChIKey of [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate?
The InChIKey is LJXFLKKKGHJSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-4-24(27)29-23-10-6-8-20(15-23)25(21-12-11-17(2)18(3)13-21)19-7-5-9-22(14-19)28-16-26/h4-16H,1H2,2-3H3.
What are the key properties of [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate?
[3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate has a molecular weight of 387.44 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate is sourced from PubChem (CID 90291391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).