5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C27H26BrNO3 — CID 2917414

IUPAC5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C27H26BrNO3/c1-4-32-22-12-16(11-19(28)26(22)31)25-24-18(13-27(2,3)14-21(24)30)23-17-8-6-5-7-15(17)9-10-20(23)29-25/h5-12,25,29,31H,4,13-14H2,1-3H3
InChIKeyWWJGKKZMQXWLCR-UHFFFAOYSA-N
MW492.41 g/mol
LogP7.02
Rot. Bonds3

About 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2917414) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID2917414
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Name5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C27H26BrNO3/c1-4-32-22-12-16(11-19(28)26(22)31)25-24-18(13-27(2,3)14-21(24)30)23-17-8-6-5-7-15(17)9-10-20(23)29-25/h5-12,25,29,31H,4,13-14H2,1-3H3
InChIKeyWWJGKKZMQXWLCR-UHFFFAOYSA-N
XLogP7.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one with MolForge

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Related Compounds

5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494
(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3111483
5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2844473
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate
CID 40573434
5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3118216
5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695495
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
5-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3098972
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2917414) is 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O.
What is the InChIKey of 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is WWJGKKZMQXWLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-4-32-22-12-16(11-19(28)26(22)31)25-24-18(13-27(2,3)14-21(24)30)23-17-8-6-5-7-15(17)9-10-20(23)29-25/h5-12,25,29,31H,4,13-14H2,1-3H3.
What are the key properties of 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 492.41 g/mol, XLogP of 7.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2917414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).