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

C27H27NO3 — CID 2844442

IUPAC5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C27H27NO3/c1-27(2)14-20-24-18-8-6-5-7-16(18)9-12-21(24)28-26(25(20)22(29)15-27)19-11-10-17(30-3)13-23(19)31-4/h5-13,26,28H,14-15H2,1-4H3
InChIKeyZAIYMYZWUZJENX-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.17
Rot. Bonds3

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

5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2844442) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID2844442
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C27H27NO3/c1-27(2)14-20-24-18-8-6-5-7-16(18)9-12-21(24)28-26(25(20)22(29)15-27)19-11-10-17(30-3)13-23(19)31-4/h5-13,26,28H,14-15H2,1-4H3
InChIKeyZAIYMYZWUZJENX-UHFFFAOYSA-N
XLogP6.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2844442) is 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is COc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is ZAIYMYZWUZJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(2)14-20-24-18-8-6-5-7-16(18)9-12-21(24)28-26(25(20)22(29)15-27)19-11-10-17(30-3)13-23(19)31-4/h5-13,26,28H,14-15H2,1-4H3.
What are the key properties of 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 413.52 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2844442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).