methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate

C25H25NO3 — CID 144932403

IUPACmethyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(CO)c1-c1ccc(C)cc1)-c1ccccc1CN2
InChIInChI=1S/C25H25NO3/c1-15-8-10-17(11-9-15)23-20(12-22(28)29-3)16(2)25-24(21(23)14-27)19-7-5-4-6-18(19)13-26-25/h4-11,26-27H,12-14H2,1-3H3
InChIKeyYQGXHOMXZABPGY-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.77
Rot. Bonds4

About methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate

methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate (PubChem CID 144932403) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate
PubChem CID144932403
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namemethyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(CO)c1-c1ccc(C)cc1)-c1ccccc1CN2
InChIInChI=1S/C25H25NO3/c1-15-8-10-17(11-9-15)23-20(12-22(28)29-3)16(2)25-24(21(23)14-27)19-7-5-4-6-18(19)13-26-25/h4-11,26-27H,12-14H2,1-3H3
InChIKeyYQGXHOMXZABPGY-UHFFFAOYSA-N
XLogP4.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid
CID 146207855
2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid
CID 144676669
methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
CID 10652224
2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
CID 144676796
methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate
CID 88583052
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
methyl 2-(3-amino-2-methoxy-6-phenylphenyl)acetate
CID 11086866
methyl 2-[7-amino-4-(4-chlorophenyl)-1,2,6-trimethyl-2,3-dihydroindol-5-yl]acetate
CID 134407241
[2,3-bis(4-methylphenyl)phenyl]methanol
CID 67427826
methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 134407235
methyl 2-(2,6-dimethyl-1H-indol-3-yl)acetate
CID 54107367
methyl 2-[4-(2,4,6-trimethylphenyl)phenyl]acetate
CID 143366295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate (CID 144932403) is methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate is COC(=O)Cc1c(C)c2c(c(CO)c1-c1ccc(C)cc1)-c1ccccc1CN2.
What is the InChIKey of methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate?
The InChIKey is YQGXHOMXZABPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-15-8-10-17(11-9-15)23-20(12-22(28)29-3)16(2)25-24(21(23)14-27)19-7-5-4-6-18(19)13-26-25/h4-11,26-27H,12-14H2,1-3H3.
What are the key properties of methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate?
methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate is sourced from PubChem (CID 144932403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).