4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione

C19H23NO3 — CID 3627833

IUPAC4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCN(C)c1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H23NO3/c1-19(2)10-15(21)18-14(9-17(22)23-16(18)11-19)12-5-7-13(8-6-12)20(3)4/h5-8,14H,9-11H2,1-4H3
InChIKeyJOGCLTLWRVEPKX-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.43
Rot. Bonds2

About 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione

4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione (PubChem CID 3627833) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
PubChem CID3627833
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCN(C)c1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H23NO3/c1-19(2)10-15(21)18-14(9-17(22)23-16(18)11-19)12-5-7-13(8-6-12)20(3)4/h5-8,14H,9-11H2,1-4H3
InChIKeyJOGCLTLWRVEPKX-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 3804778
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(9R)-13-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40964988
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] N,N-dimethylcarbamate
CID 1072894
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126215308
7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17285700
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione (CID 3627833) is 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione is CN(C)c1ccc(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The InChIKey is JOGCLTLWRVEPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(2)10-15(21)18-14(9-17(22)23-16(18)11-19)12-5-7-13(8-6-12)20(3)4/h5-8,14H,9-11H2,1-4H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione has a molecular weight of 313.40 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione is sourced from PubChem (CID 3627833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).