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

C34H33NO3 — CID 2833888

IUPAC2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCCCOc1ccc(C2CC(=O)C3=C(C2)c2c(ccc4ccccc24)NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H33NO3/c1-3-4-19-38-27-16-9-22(10-17-27)25-20-29-32-28-8-6-5-7-23(28)13-18-30(32)35-34(33(29)31(36)21-25)24-11-14-26(37-2)15-12-24/h5-18,25,34-35H,3-4,19-21H2,1-2H3
InChIKeyWNEJMDOIWKHPFQ-UHFFFAOYSA-N
MW503.64 g/mol
LogP8.09
Rot. Bonds7

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

2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 2833888) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID2833888
Molecular FormulaC34H33NO3
Molecular Weight503.64 g/mol
Exact Mass503.25
IUPAC Name2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESCCCCOc1ccc(C2CC(=O)C3=C(C2)c2c(ccc4ccccc24)NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H33NO3/c1-3-4-19-38-27-16-9-22(10-17-27)25-20-29-32-28-8-6-5-7-23(28)13-18-30(32)35-34(33(29)31(36)21-25)24-11-14-26(37-2)15-12-24/h5-18,25,34-35H,3-4,19-21H2,1-2H3
InChIKeyWNEJMDOIWKHPFQ-UHFFFAOYSA-N
XLogP8.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one with MolForge

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Related Compounds

2-(4-butoxyphenyl)-5-(4-chlorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2833891
(2S,5R)-2-(4-butoxyphenyl)-5-(4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6999631
(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
(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088172
11-phenyl-8-(4-phenylmethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 5171453
(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7092464
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
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
9-(3-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3662594

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 2833888) is 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is CCCCOc1ccc(C2CC(=O)C3=C(C2)c2c(ccc4ccccc24)NC3c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is WNEJMDOIWKHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO3/c1-3-4-19-38-27-16-9-22(10-17-27)25-20-29-32-28-8-6-5-7-23(28)13-18-30(32)35-34(33(29)31(36)21-25)24-11-14-26(37-2)15-12-24/h5-18,25,34-35H,3-4,19-21H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 503.64 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 2833888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).