(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C25H22BrNO3 — CID 1044285

IUPAC(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C25H22BrNO3/c1-2-30-21-13-15(12-18(26)25(21)29)24-23-17(8-5-9-20(23)28)22-16-7-4-3-6-14(16)10-11-19(22)27-24/h3-4,6-7,10-13,24,27,29H,2,5,8-9H2,1H3/t24-/m1/s1
InChIKeyZJDILBBHTUOOOP-XMMPIXPASA-N
MW464.36 g/mol
LogP6.38
Rot. Bonds3

About (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 1044285) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID1044285
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Name(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C25H22BrNO3/c1-2-30-21-13-15(12-18(26)25(21)29)24-23-17(8-5-9-20(23)28)22-16-7-4-3-6-14(16)10-11-19(22)27-24/h3-4,6-7,10-13,24,27,29H,2,5,8-9H2,1H3/t24-/m1/s1
InChIKeyZJDILBBHTUOOOP-XMMPIXPASA-N
XLogP6.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one with MolForge

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Related Compounds

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one
CID 19581585
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2052566
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186
(5R)-5-(4-fluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6543509
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
CID 2945423
N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
CID 51389854
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1039853

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 1044285) is (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is ZJDILBBHTUOOOP-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22BrNO3/c1-2-30-21-13-15(12-18(26)25(21)29)24-23-17(8-5-9-20(23)28)22-16-7-4-3-6-14(16)10-11-19(22)27-24/h3-4,6-7,10-13,24,27,29H,2,5,8-9H2,1H3/t24-/m1/s1.
What are the key properties of (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 464.36 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 1044285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).