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

C29H29NO4 — CID 2945423

IUPAC[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C29H29NO4/c1-3-4-12-26(32)34-24-16-14-19(17-25(24)33-2)29-28-21(10-7-11-23(28)31)27-20-9-6-5-8-18(20)13-15-22(27)30-29/h5-6,8-9,13-17,29-30H,3-4,7,10-12H2,1-2H3
InChIKeyASQONWYMLGDCSV-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.62
Rot. Bonds6

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

[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate (PubChem CID 2945423) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate.

Molecular Properties

Compound Name[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
PubChem CID2945423
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C29H29NO4/c1-3-4-12-26(32)34-24-16-14-19(17-25(24)33-2)29-28-21(10-7-11-23(28)31)27-20-9-6-5-8-18(20)13-15-22(27)30-29/h5-6,8-9,13-17,29-30H,3-4,7,10-12H2,1-2H3
InChIKeyASQONWYMLGDCSV-UHFFFAOYSA-N
XLogP6.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] acetate
CID 3580186
N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
CID 51389854
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1105732
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate
CID 4008965
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-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1044285
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
[2-methoxy-4-[(3R)-1-oxo-3,4-dihydro-2H-benzo[f]quinolin-3-yl]phenyl] propanoate
CID 1261142
[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

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] pentanoate?
The IUPAC name of [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate (CID 2945423) is [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate.
What is the SMILES notation for [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate?
The canonical SMILES for [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate is CCCCC(=O)Oc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate?
The InChIKey is ASQONWYMLGDCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-3-4-12-26(32)34-24-16-14-19(17-25(24)33-2)29-28-21(10-7-11-23(28)31)27-20-9-6-5-8-18(20)13-15-22(27)30-29/h5-6,8-9,13-17,29-30H,3-4,7,10-12H2,1-2H3.
What are the key properties of [2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate?
[2-methoxy-4-(4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl)phenyl] pentanoate has a molecular weight of 455.55 g/mol, XLogP of 6.62, 6 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] pentanoate is sourced from PubChem (CID 2945423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).