[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate

C31H33NO4 — CID 40573434

IUPAC[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate
SMILESCCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C(C)C
InChIInChI=1S/C31H33NO4/c1-6-35-26-15-20(12-14-25(26)36-30(34)18(2)3)29-28-22(16-31(4,5)17-24(28)33)27-21-10-8-7-9-19(21)11-13-23(27)32-29/h7-15,18,29,32H,6,16-17H2,1-5H3/t29-/m0/s1
InChIKeyIVAAXOSLJGMVAF-LJAQVGFWSA-N
MW483.61 g/mol
LogP7.11
Rot. Bonds5

About [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate

[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate (PubChem CID 40573434) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate
PubChem CID40573434
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate
SMILESCCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C(C)C
InChIInChI=1S/C31H33NO4/c1-6-35-26-15-20(12-14-25(26)36-30(34)18(2)3)29-28-22(16-31(4,5)17-24(28)33)27-21-10-8-7-9-19(21)11-13-23(27)32-29/h7-15,18,29,32H,6,16-17H2,1-5H3/t29-/m0/s1
InChIKeyIVAAXOSLJGMVAF-LJAQVGFWSA-N
XLogP7.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.11
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

[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]ethyl acetate
CID 2893237
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
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] naphthalene-1-sulfonate
CID 7083783
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
ethyl 2-[5-bromo-4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetate
CID 2858177
[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate
CID 4008965

Frequently Asked Questions

What is the IUPAC name of [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate?
The IUPAC name of [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate (CID 40573434) is [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate is CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C(C)C.
What is the InChIKey of [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate?
The InChIKey is IVAAXOSLJGMVAF-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33NO4/c1-6-35-26-15-20(12-14-25(26)36-30(34)18(2)3)29-28-22(16-31(4,5)17-24(28)33)27-21-10-8-7-9-19(21)11-13-23(27)32-29/h7-15,18,29,32H,6,16-17H2,1-5H3/t29-/m0/s1.
What are the key properties of [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate?
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate has a molecular weight of 483.61 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-ethoxyphenyl] 2-methylpropanoate is sourced from PubChem (CID 40573434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).