methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate

C30H35NO3 — CID 118563083

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1CN2C
InChIInChI=1S/C30H35NO3/c1-18-13-15-21(16-14-18)24-19(2)25-23-12-10-9-11-22(23)17-31(7)27(25)20(3)26(24)28(29(32)33-8)34-30(4,5)6/h9-16,28H,17H2,1-8H3/t28-/m0/s1
InChIKeyQVODWJSUWLGOOU-NDEPHWFRSA-N
MW457.61 g/mol
LogP6.92
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate

methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate (PubChem CID 118563083) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
PubChem CID118563083
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1CN2C
InChIInChI=1S/C30H35NO3/c1-18-13-15-21(16-14-18)24-19(2)25-23-12-10-9-11-22(23)17-31(7)27(25)20(3)26(24)28(29(32)33-8)34-30(4,5)6/h9-16,28H,17H2,1-8H3/t28-/m0/s1
InChIKeyQVODWJSUWLGOOU-NDEPHWFRSA-N
XLogP6.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate (CID 118563083) is methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1CN2C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate?
The InChIKey is QVODWJSUWLGOOU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35NO3/c1-18-13-15-21(16-14-18)24-19(2)25-23-12-10-9-11-22(23)17-31(7)27(25)20(3)26(24)28(29(32)33-8)34-30(4,5)6/h9-16,28H,17H2,1-8H3/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate has a molecular weight of 457.61 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate is sourced from PubChem (CID 118563083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).