N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide

C22H21NO3 — CID 167499207

IUPACN,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide
SMILESCC(=Cc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)N(C)C
InChIInChI=1S/C22H21NO3/c1-14-7-5-6-8-17(14)19-13-21(24)26-20-12-16(9-10-18(19)20)11-15(2)22(25)23(3)4/h5-13H,1-4H3
InChIKeyDORJGTGCAKEJRU-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.26
Rot. Bonds3

About N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide

N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide (PubChem CID 167499207) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide
PubChem CID167499207
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC NameN,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide
SMILESCC(=Cc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)N(C)C
InChIInChI=1S/C22H21NO3/c1-14-7-5-6-8-17(14)19-13-21(24)26-20-12-16(9-10-18(19)20)11-15(2)22(25)23(3)4/h5-13H,1-4H3
InChIKeyDORJGTGCAKEJRU-UHFFFAOYSA-N
XLogP4.26
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-2-hydroxyethenyl]-4-(2-methylphenyl)chromen-2-one;prop-1-yne
CID 167498907
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
CID 167498737
CID 167498968
CID 167498968
4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 167498673

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide?
The IUPAC name of N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide (CID 167499207) is N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide.
What is the SMILES notation for N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide?
The canonical SMILES for N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide is CC(=Cc1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)N(C)C.
What is the InChIKey of N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide?
The InChIKey is DORJGTGCAKEJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-14-7-5-6-8-17(14)19-13-21(24)26-20-12-16(9-10-18(19)20)11-15(2)22(25)23(3)4/h5-13H,1-4H3.
What are the key properties of N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide?
N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide has a molecular weight of 347.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide is sourced from PubChem (CID 167499207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).