[2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate

C21H19NO4 — CID 100959619

IUPAC[2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(-c2ccc(N(C)C)cc2)oc2ccccc2c1=O
InChIInChI=1S/C21H19NO4/c1-13(2)21(24)26-20-18(23)16-7-5-6-8-17(16)25-19(20)14-9-11-15(12-10-14)22(3)4/h5-12H,1H2,2-4H3
InChIKeyCKTGVIOHMIMGCO-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.01
Rot. Bonds4

About [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate

[2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate (PubChem CID 100959619) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate
PubChem CID100959619
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(-c2ccc(N(C)C)cc2)oc2ccccc2c1=O
InChIInChI=1S/C21H19NO4/c1-13(2)21(24)26-20-18(23)16-7-5-6-8-17(16)25-19(20)14-9-11-15(12-10-14)22(3)4/h5-12H,1H2,2-4H3
InChIKeyCKTGVIOHMIMGCO-UHFFFAOYSA-N
XLogP4.01
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2-phenylchromen-3-yl) 2-methylprop-2-enoate
CID 2752530
3-acetyl-2-(4-chlorophenyl)chromen-4-one
CID 5272640
3-methoxy-2-(4-methylphenyl)chromen-4-one
CID 139049420
4-[3-[4-(dimethylamino)phenyl]-2-benzofuran-1-yl]-N,N-dimethylaniline
CID 102498610
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
(4-dibenzofuran-4-ylphenyl) 2-methylprop-2-enoate
CID 67087505
(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
CID 1178206
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
CID 101427605
[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
CID 134303208
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034
(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate
CID 734941

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate (CID 100959619) is [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(-c2ccc(N(C)C)cc2)oc2ccccc2c1=O.
What is the InChIKey of [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate?
The InChIKey is CKTGVIOHMIMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13(2)21(24)26-20-18(23)16-7-5-6-8-17(16)25-19(20)14-9-11-15(12-10-14)22(3)4/h5-12H,1H2,2-4H3.
What are the key properties of [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate?
[2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate has a molecular weight of 349.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 100959619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).