6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one

C25H22BrNO3 — CID 19581585

IUPAC6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one
SMILESCCOc1cc(C2Nc3c(ccc4ccccc34)C3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C25H22BrNO3/c1-2-30-21-13-15(12-19(26)25(21)29)23-22-17(8-5-9-20(22)28)18-11-10-14-6-3-4-7-16(14)24(18)27-23/h3-4,6-7,10-13,23,27,29H,2,5,8-9H2,1H3
InChIKeyLDZQRQAFQHVZJO-UHFFFAOYSA-N
MW464.36 g/mol
LogP6.38
Rot. Bonds3

About 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one

6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one (PubChem CID 19581585) has the molecular formula C25H22BrNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one.

Molecular Properties

Compound Name6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one
PubChem CID19581585
Molecular FormulaC25H22BrNO3
Molecular Weight464.36 g/mol
Exact Mass463.08
IUPAC Name6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one
SMILESCCOc1cc(C2Nc3c(ccc4ccccc34)C3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C25H22BrNO3/c1-2-30-21-13-15(12-19(26)25(21)29)23-22-17(8-5-9-20(22)28)18-11-10-14-6-3-4-7-16(14)24(18)27-23/h3-4,6-7,10-13,23,27,29H,2,5,8-9H2,1H3
InChIKeyLDZQRQAFQHVZJO-UHFFFAOYSA-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 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one with MolForge

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Related Compounds

(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
(6S,9R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1345729
(12S)-12-(3-ethoxy-4-hydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7419120
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 2938951
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2052566
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063958
4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529202
2-bromo-6-ethoxy-4-pyrrolidin-2-ylphenol
CID 130148506
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one?
The IUPAC name of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one (CID 19581585) is 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one.
What is the SMILES notation for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one?
The canonical SMILES for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one is CCOc1cc(C2Nc3c(ccc4ccccc34)C3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one?
The InChIKey is LDZQRQAFQHVZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO3/c1-2-30-21-13-15(12-19(26)25(21)29)23-22-17(8-5-9-20(22)28)18-11-10-14-6-3-4-7-16(14)24(18)27-23/h3-4,6-7,10-13,23,27,29H,2,5,8-9H2,1H3.
What are the key properties of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one?
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-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 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6,8,9,10-tetrahydro-5H-benzo[c]phenanthridin-7-one is sourced from PubChem (CID 19581585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).