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

C33H30ClNO2 — CID 2833891

IUPAC2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCCCOc1ccc(C2CC(=O)C3=C(C2)c2c(ccc4ccccc24)NC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H30ClNO2/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)35-33(32(28)30(36)20-24)23-8-13-25(34)14-9-23/h4-17,24,33,35H,2-3,18-20H2,1H3
InChIKeyNOLBOUUVEQETBV-UHFFFAOYSA-N
MW508.06 g/mol
LogP8.74
Rot. Bonds6

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

2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 2833891) has the molecular formula C33H30ClNO2 and a molecular weight of 508.06 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID2833891
Molecular FormulaC33H30ClNO2
Molecular Weight508.06 g/mol
Exact Mass507.20
IUPAC Name2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCCCOc1ccc(C2CC(=O)C3=C(C2)c2c(ccc4ccccc24)NC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H30ClNO2/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)35-33(32(28)30(36)20-24)23-8-13-25(34)14-9-23/h4-17,24,33,35H,2-3,18-20H2,1H3
InChIKeyNOLBOUUVEQETBV-UHFFFAOYSA-N
XLogP8.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6999631
5-(4-chlorophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 3107917
(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
5-(4-bromophenyl)-2-methyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2833906
(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
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
8-(3-ethoxy-4-hydroxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 3941458
2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3978384

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 2833891) is 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is CCCCOc1ccc(C2CC(=O)C3=C(C2)c2c(ccc4ccccc24)NC3c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is NOLBOUUVEQETBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO2/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)35-33(32(28)30(36)20-24)23-8-13-25(34)14-9-23/h4-17,24,33,35H,2-3,18-20H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 508.06 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 2833891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).