2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

C30H26BrNO3 — CID 50917521

IUPAC2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(Nc1ccccc1)=C(C(=O)c1ccccc1)C2c1ccc(Br)cc1
InChIInChI=1S/C30H26BrNO3/c1-30(2)17-23(33)26-24(18-30)35-29(32-22-11-7-4-8-12-22)27(28(34)20-9-5-3-6-10-20)25(26)19-13-15-21(31)16-14-19/h3-16,25,32H,17-18H2,1-2H3
InChIKeyHQGWNWGEBBNZTK-UHFFFAOYSA-N
MW528.45 g/mol
LogP7.41
Rot. Bonds5

About 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (PubChem CID 50917521) has the molecular formula C30H26BrNO3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
PubChem CID50917521
Molecular FormulaC30H26BrNO3
Molecular Weight528.45 g/mol
Exact Mass527.11
IUPAC Name2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(Nc1ccccc1)=C(C(=O)c1ccccc1)C2c1ccc(Br)cc1
InChIInChI=1S/C30H26BrNO3/c1-30(2)17-23(33)26-24(18-30)35-29(32-22-11-7-4-8-12-22)27(28(34)20-9-5-3-6-10-20)25(26)19-13-15-21(31)16-14-19/h3-16,25,32H,17-18H2,1-2H3
InChIKeyHQGWNWGEBBNZTK-UHFFFAOYSA-N
XLogP7.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 50917349
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-N-phenyl-6,8-dihydro-4H-chromene-3-carboxamide
CID 172676377
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
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
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259091
benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103061
[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate
CID 124541062
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
methyl 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (CID 50917521) is 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is CC1(C)CC(=O)C2=C(C1)OC(Nc1ccccc1)=C(C(=O)c1ccccc1)C2c1ccc(Br)cc1.
What is the InChIKey of 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The InChIKey is HQGWNWGEBBNZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO3/c1-30(2)17-23(33)26-24(18-30)35-29(32-22-11-7-4-8-12-22)27(28(34)20-9-5-3-6-10-20)25(26)19-13-15-21(31)16-14-19/h3-16,25,32H,17-18H2,1-2H3.
What are the key properties of 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one has a molecular weight of 528.45 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 50917521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).