9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C31H27Br2NO3 — CID 126048864

IUPAC9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2cccc3ccccc23)C2=C1CCCC2=O
InChIInChI=1S/C31H27Br2NO3/c1-34-24-11-5-13-26(35)29(24)28(30-25(34)12-6-14-27(30)36)22-15-20(32)16-23(33)31(22)37-17-19-9-4-8-18-7-2-3-10-21(18)19/h2-4,7-10,15-16,28H,5-6,11-14,17H2,1H3
InChIKeyMYKBNBABGDDNNP-UHFFFAOYSA-N
MW621.37 g/mol
LogP7.99
Rot. Bonds4

About 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126048864) has the molecular formula C31H27Br2NO3 and a molecular weight of 621.37 g/mol. Its IUPAC name is 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID126048864
Molecular FormulaC31H27Br2NO3
Molecular Weight621.37 g/mol
Exact Mass619.04
IUPAC Name9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2cccc3ccccc23)C2=C1CCCC2=O
InChIInChI=1S/C31H27Br2NO3/c1-34-24-11-5-13-26(35)29(24)28(30-25(34)12-6-14-27(30)36)22-15-20(32)16-23(33)31(22)37-17-19-9-4-8-18-7-2-3-10-21(18)19/h2-4,7-10,15-16,28H,5-6,11-14,17H2,1H3
InChIKeyMYKBNBABGDDNNP-UHFFFAOYSA-N
XLogP7.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.37
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126049150
9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126045168
4-[[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126078364
[2,4-dibromo-6-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126054073
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126055958
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126060330
9-(5-bromo-2-hydroxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126043079
2-[9-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764488
N-(4-chlorophenyl)-2-[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126279084
9-[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126055618
3-[9-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073583
9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126077467

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126048864) is 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCc2cccc3ccccc23)C2=C1CCCC2=O.
What is the InChIKey of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is MYKBNBABGDDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Br2NO3/c1-34-24-11-5-13-26(35)29(24)28(30-25(34)12-6-14-27(30)36)22-15-20(32)16-23(33)31(22)37-17-19-9-4-8-18-7-2-3-10-21(18)19/h2-4,7-10,15-16,28H,5-6,11-14,17H2,1H3.
What are the key properties of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 621.37 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126048864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).