2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

C31H26BrNO5 — CID 50917349

IUPAC2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(Nc1ccccc1)=C(C(=O)c1ccccc1Br)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C31H26BrNO5/c1-31(2)15-22(34)27-25(16-31)38-30(33-19-8-4-3-5-9-19)28(29(35)20-10-6-7-11-21(20)32)26(27)18-12-13-23-24(14-18)37-17-36-23/h3-14,26,33H,15-17H2,1-2H3
InChIKeyFYGLRKMERDAOTF-UHFFFAOYSA-N
MW572.46 g/mol
LogP7.14
Rot. Bonds5

About 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (PubChem CID 50917349) has the molecular formula C31H26BrNO5 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
PubChem CID50917349
Molecular FormulaC31H26BrNO5
Molecular Weight572.46 g/mol
Exact Mass571.10
IUPAC Name2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(Nc1ccccc1)=C(C(=O)c1ccccc1Br)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C31H26BrNO5/c1-31(2)15-22(34)27-25(16-31)38-30(33-19-8-4-3-5-9-19)28(29(35)20-10-6-7-11-21(20)32)26(27)18-12-13-23-24(14-18)37-17-36-23/h3-14,26,33H,15-17H2,1-2H3
InChIKeyFYGLRKMERDAOTF-UHFFFAOYSA-N
XLogP7.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 50917521
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
[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-bromobenzoate
CID 124541062
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349502
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894692
4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900697
6-(1,3-benzodioxol-5-yl)-2-benzoyl-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2896837
4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-N-phenyl-6,8-dihydro-4H-chromene-3-carboxamide
CID 172676377
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
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
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259181

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (CID 50917349) is 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is CC1(C)CC(=O)C2=C(C1)OC(Nc1ccccc1)=C(C(=O)c1ccccc1Br)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The InChIKey is FYGLRKMERDAOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrNO5/c1-31(2)15-22(34)27-25(16-31)38-30(33-19-8-4-3-5-9-19)28(29(35)20-10-6-7-11-21(20)32)26(27)18-12-13-23-24(14-18)37-17-36-23/h3-14,26,33H,15-17H2,1-2H3.
What are the key properties of 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one has a molecular weight of 572.46 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-(1,3-benzodioxol-5-yl)-3-(2-bromobenzoyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 50917349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).