4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C26H26BrNO6 — CID 17062852

IUPAC4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cc3c(cc2Br)OCO3)ccc1OC(C)C
InChIInChI=1S/C26H26BrNO6/c1-13(2)34-21-5-4-14(8-22(21)31-3)15-6-19-26(20(29)7-15)17(10-25(30)28-19)16-9-23-24(11-18(16)27)33-12-32-23/h4-5,8-9,11,13,15,17H,6-7,10,12H2,1-3H3,(H,28,30)
InChIKeyDPEWFEAWHHXFCC-UHFFFAOYSA-N
MW528.40 g/mol
LogP4.98
Rot. Bonds5

About 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17062852) has the molecular formula C26H26BrNO6 and a molecular weight of 528.40 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17062852
Molecular FormulaC26H26BrNO6
Molecular Weight528.40 g/mol
Exact Mass527.09
IUPAC Name4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cc3c(cc2Br)OCO3)ccc1OC(C)C
InChIInChI=1S/C26H26BrNO6/c1-13(2)34-21-5-4-14(8-22(21)31-3)15-6-19-26(20(29)7-15)17(10-25(30)28-19)16-9-23-24(11-18(16)27)33-12-32-23/h4-5,8-9,11,13,15,17H,6-7,10,12H2,1-3H3,(H,28,30)
InChIKeyDPEWFEAWHHXFCC-UHFFFAOYSA-N
XLogP4.98
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485621
4-(3-methoxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062341
(4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444247
(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645428
4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17122375
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881359
4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060584
(4S,7S)-4-(4-bromo-2,5-dimethoxyphenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 41123599
4-(3-bromo-4-methoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063806
7-(3,4-dichlorophenyl)-4-(2,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062944
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413169

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17062852) is 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1cc(C2CC(=O)C3=C(C2)NC(=O)CC3c2cc3c(cc2Br)OCO3)ccc1OC(C)C.
What is the InChIKey of 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is DPEWFEAWHHXFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO6/c1-13(2)34-21-5-4-14(8-22(21)31-3)15-6-19-26(20(29)7-15)17(10-25(30)28-19)16-9-23-24(11-18(16)27)33-12-32-23/h4-5,8-9,11,13,15,17H,6-7,10,12H2,1-3H3,(H,28,30).
What are the key properties of 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 528.40 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17062852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).