ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate

C30H30BrNO5 — CID 2858177

IUPACethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C30H30BrNO5/c1-5-36-26(34)16-37-25-13-21(31)19(12-24(25)35-4)29-28-20(14-30(2,3)15-23(28)33)27-18-9-7-6-8-17(18)10-11-22(27)32-29/h6-13,29,32H,5,14-16H2,1-4H3
InChIKeyNKTKSWJTMQXXHW-UHFFFAOYSA-N
MW564.48 g/mol
LogP6.86
Rot. Bonds6

About ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate

ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate (PubChem CID 2858177) has the molecular formula C30H30BrNO5 and a molecular weight of 564.48 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate
PubChem CID2858177
Molecular FormulaC30H30BrNO5
Molecular Weight564.48 g/mol
Exact Mass563.13
IUPAC Nameethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C30H30BrNO5/c1-5-36-26(34)16-37-25-13-21(31)19(12-24(25)35-4)29-28-20(14-30(2,3)15-23(28)33)27-18-9-7-6-8-17(18)10-11-22(27)32-29/h6-13,29,32H,5,14-16H2,1-4H3
InChIKeyNKTKSWJTMQXXHW-UHFFFAOYSA-N
XLogP6.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3112013
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
CID 2893237
(5S)-5-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1049968
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2844473
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3111483
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate
CID 40573434
(5S)-2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate (CID 2858177) is ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(Br)c(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate?
The InChIKey is NKTKSWJTMQXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrNO5/c1-5-36-26(34)16-37-25-13-21(31)19(12-24(25)35-4)29-28-20(14-30(2,3)15-23(28)33)27-18-9-7-6-8-17(18)10-11-22(27)32-29/h6-13,29,32H,5,14-16H2,1-4H3.
What are the key properties of ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate?
ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate has a molecular weight of 564.48 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate is sourced from PubChem (CID 2858177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).