[3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate

C19H19NO3 — CID 174659886

IUPAC[3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)ccc(C(=O)c2ccccc2)c1NCC
InChIInChI=1S/C19H19NO3/c1-4-16(21)23-19-13(3)11-12-15(17(19)20-5-2)18(22)14-9-7-6-8-10-14/h4,6-12,20H,1,5H2,2-3H3
InChIKeyBRIQSFNYLNCAFN-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.75
Rot. Bonds6

About [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate

[3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate (PubChem CID 174659886) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate
PubChem CID174659886
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C)ccc(C(=O)c2ccccc2)c1NCC
InChIInChI=1S/C19H19NO3/c1-4-16(21)23-19-13(3)11-12-15(17(19)20-5-2)18(22)14-9-7-6-8-10-14/h4,6-12,20H,1,5H2,2-3H3
InChIKeyBRIQSFNYLNCAFN-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
[3-[(2,4-dimethyl-3-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 141237345
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
(2-methyl-6-propylphenyl) prop-2-enoate
CID 141217583
(6-methyl-2,3-diphenylphenyl) prop-2-enoate
CID 174611973
[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
[4-bromo-2-chloro-3-(ethylamino)phenyl]-phenylmethanone
CID 67860624
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
(2-formyl-6-methylphenyl) prop-2-enoate
CID 89358403
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104

Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate?
The IUPAC name of [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate (CID 174659886) is [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate.
What is the SMILES notation for [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate?
The canonical SMILES for [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate is C=CC(=O)Oc1c(C)ccc(C(=O)c2ccccc2)c1NCC.
What is the InChIKey of [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate?
The InChIKey is BRIQSFNYLNCAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-16(21)23-19-13(3)11-12-15(17(19)20-5-2)18(22)14-9-7-6-8-10-14/h4,6-12,20H,1,5H2,2-3H3.
What are the key properties of [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate?
[3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate has a molecular weight of 309.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-2-(ethylamino)-6-methylphenyl] prop-2-enoate is sourced from PubChem (CID 174659886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).