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

C33H31NO3 — CID 6999631

IUPAC(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C33H31NO3/c1-2-3-18-37-26-15-10-21(11-16-26)24-19-28-31-27-7-5-4-6-22(27)12-17-29(31)34-33(32(28)30(36)20-24)23-8-13-25(35)14-9-23/h4-17,24,33-35H,2-3,18-20H2,1H3/t24-,33+/m0/s1
InChIKeyPHJKQEZQCJUGTP-CAQRMWTPSA-N
MW489.62 g/mol
LogP7.79
Rot. Bonds6

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

(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 6999631) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID6999631
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C33H31NO3/c1-2-3-18-37-26-15-10-21(11-16-26)24-19-28-31-27-7-5-4-6-22(27)12-17-29(31)34-33(32(28)30(36)20-24)23-8-13-25(35)14-9-23/h4-17,24,33-35H,2-3,18-20H2,1H3/t24-,33+/m0/s1
InChIKeyPHJKQEZQCJUGTP-CAQRMWTPSA-N
XLogP7.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2833888
2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2833891
(2R,5S)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1282804
5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 5062383
11-phenyl-8-(4-phenylmethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 5171453
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
5-(4-chlorophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 3107917
5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2833906
8-(3-ethoxy-4-hydroxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 3941458
(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088172
9-(4-ethoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062757
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 6999631) is (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc24)N[C@@H]3c2ccc(O)cc2)cc1.
What is the InChIKey of (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is PHJKQEZQCJUGTP-CAQRMWTPSA-N. The full InChI is InChI=1S/C33H31NO3/c1-2-3-18-37-26-15-10-21(11-16-26)24-19-28-31-27-7-5-4-6-22(27)12-17-29(31)34-33(32(28)30(36)20-24)23-8-13-25(35)14-9-23/h4-17,24,33-35H,2-3,18-20H2,1H3/t24-,33+/m0/s1.
What are the key properties of (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 489.62 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 6999631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).