5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C32H27Cl2NO2 — CID 3112012

IUPAC5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H27Cl2NO2/c1-32(2)16-24-29-22-8-4-3-7-19(22)12-14-26(29)35-31(30(24)27(36)17-32)23-9-5-6-10-28(23)37-18-20-11-13-21(33)15-25(20)34/h3-15,31,35H,16-18H2,1-2H3
InChIKeyBNRKTUUVODLIER-UHFFFAOYSA-N
MW528.48 g/mol
LogP9.04
Rot. Bonds4

About 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3112012) has the molecular formula C32H27Cl2NO2 and a molecular weight of 528.48 g/mol. Its IUPAC name is 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3112012
Molecular FormulaC32H27Cl2NO2
Molecular Weight528.48 g/mol
Exact Mass527.14
IUPAC Name5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H27Cl2NO2/c1-32(2)16-24-29-22-8-4-3-7-19(22)12-14-26(29)35-31(30(24)27(36)17-32)23-9-5-6-10-28(23)37-18-20-11-13-21(33)15-25(20)34/h3-15,31,35H,16-18H2,1-2H3
InChIKeyBNRKTUUVODLIER-UHFFFAOYSA-N
XLogP9.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3112012) is 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is BNRKTUUVODLIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2NO2/c1-32(2)16-24-29-22-8-4-3-7-19(22)12-14-26(29)35-31(30(24)27(36)17-32)23-9-5-6-10-28(23)37-18-20-11-13-21(33)15-25(20)34/h3-15,31,35H,16-18H2,1-2H3.
What are the key properties of 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 528.48 g/mol, XLogP of 9.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3112012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).