5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C30H25NO3 — CID 5062383

IUPAC5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(c2ccccc2)C3)ccc1O
InChIInChI=1S/C30H25NO3/c1-34-27-17-20(12-14-25(27)32)30-29-23(15-21(16-26(29)33)18-7-3-2-4-8-18)28-22-10-6-5-9-19(22)11-13-24(28)31-30/h2-14,17,21,30-32H,15-16H2,1H3
InChIKeyJHZIQNXEODGTCH-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.62
Rot. Bonds3

About 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 5062383) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID5062383
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(c2ccccc2)C3)ccc1O
InChIInChI=1S/C30H25NO3/c1-34-27-17-20(12-14-25(27)32)30-29-23(15-21(16-26(29)33)18-7-3-2-4-8-18)28-22-10-6-5-9-19(22)11-13-24(28)31-30/h2-14,17,21,30-32H,15-16H2,1H3
InChIKeyJHZIQNXEODGTCH-UHFFFAOYSA-N
XLogP6.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1282804
8-(3-ethoxy-4-hydroxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 3941458
2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2833888
(6R,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092174
(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6999631
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
(6S,9S)-2-benzoyl-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41154108
2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2833891
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
(8R)-8-(4-hydroxy-3-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1076286

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 5062383) is 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(c2ccccc2)C3)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is JHZIQNXEODGTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-34-27-17-20(12-14-25(27)32)30-29-23(15-21(16-26(29)33)18-7-3-2-4-8-18)28-22-10-6-5-9-19(22)11-13-24(28)31-30/h2-14,17,21,30-32H,15-16H2,1H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 447.53 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 5062383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).