[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate

C26H23NO4 — CID 3580186

IUPAC[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(C)=O
InChIInChI=1S/C26H23NO4/c1-15(28)31-22-13-11-17(14-23(22)30-2)26-25-19(8-5-9-21(25)29)24-18-7-4-3-6-16(18)10-12-20(24)27-26/h3-4,6-7,10-14,26-27H,5,8-9H2,1-2H3
InChIKeyUFHCKHSFVRJUEO-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.45
Rot. Bonds3

About [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate

[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate (PubChem CID 3580186) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
PubChem CID3580186
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
SMILESCOc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(C)=O
InChIInChI=1S/C26H23NO4/c1-15(28)31-22-13-11-17(14-23(22)30-2)26-25-19(8-5-9-21(25)29)24-18-7-4-3-6-16(18)10-12-20(24)27-26/h3-4,6-7,10-14,26-27H,5,8-9H2,1-2H3
InChIKeyUFHCKHSFVRJUEO-UHFFFAOYSA-N
XLogP5.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
CID 2945423
N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
CID 51389854
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
5-(5-bromo-2-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849301
(5R)-5-(4-fluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 6543509
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1039853
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
CID 2893237
[2-methoxy-4-[(8S)-9-oxo-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-8-yl]phenyl] 4-bromobenzoate
CID 94479075
(2R,5S)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1282804
(5R)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate?
The IUPAC name of [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate (CID 3580186) is [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate?
The canonical SMILES for [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate is COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate?
The InChIKey is UFHCKHSFVRJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-15(28)31-22-13-11-17(14-23(22)30-2)26-25-19(8-5-9-21(25)29)24-18-7-4-3-6-16(18)10-12-20(24)27-26/h3-4,6-7,10-14,26-27H,5,8-9H2,1-2H3.
What are the key properties of [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate?
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate has a molecular weight of 413.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate is sourced from PubChem (CID 3580186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).