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

C33H30BrNO3 — CID 3111483

IUPAC5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C33H30BrNO3/c1-33(2)17-24-29-23-12-8-7-11-21(23)13-14-26(29)35-31(30(24)27(36)18-33)22-15-25(34)32(28(16-22)37-3)38-19-20-9-5-4-6-10-20/h4-16,31,35H,17-19H2,1-3H3
InChIKeySRDJFFCEZRFJKF-UHFFFAOYSA-N
MW568.51 g/mol
LogP8.50
Rot. Bonds5

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

5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3111483) has the molecular formula C33H30BrNO3 and a molecular weight of 568.51 g/mol. Its IUPAC name is 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3111483
Molecular FormulaC33H30BrNO3
Molecular Weight568.51 g/mol
Exact Mass567.14
IUPAC Name5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C33H30BrNO3/c1-33(2)17-24-29-23-12-8-7-11-21(23)13-14-26(29)35-31(30(24)27(36)18-33)22-15-25(34)32(28(16-22)37-3)38-19-20-9-5-4-6-10-20/h4-16,31,35H,17-19H2,1-3H3
InChIKeySRDJFFCEZRFJKF-UHFFFAOYSA-N
XLogP8.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.51
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3118216
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3112013
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
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
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
CID 2893237
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917
(5S)-5-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1049968
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3111483) is 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is SRDJFFCEZRFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrNO3/c1-33(2)17-24-29-23-12-8-7-11-21(23)13-14-26(29)35-31(30(24)27(36)18-33)22-15-25(34)32(28(16-22)37-3)38-19-20-9-5-4-6-10-20/h4-16,31,35H,17-19H2,1-3H3.
What are the key properties of 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 568.51 g/mol, XLogP of 8.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3111483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).