methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate

C31H27ClFNO3 — CID 144676565

IUPACmethyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCc1ccccc1)-c1c(F)cccc1CN2
InChIInChI=1S/C31H27ClFNO3/c1-18-24(15-27(35)36-3)28(19(2)29-30-21(16-34-31(18)29)10-7-11-25(30)33)23-13-12-22(32)14-26(23)37-17-20-8-5-4-6-9-20/h4-14,34H,15-17H2,1-3H3
InChIKeyVJSVVAGGDVDJPN-UHFFFAOYSA-N
MW516.01 g/mol
LogP7.65
Rot. Bonds6

About methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate

methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate (PubChem CID 144676565) has the molecular formula C31H27ClFNO3 and a molecular weight of 516.01 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate
PubChem CID144676565
Molecular FormulaC31H27ClFNO3
Molecular Weight516.01 g/mol
Exact Mass515.17
IUPAC Namemethyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCc1ccccc1)-c1c(F)cccc1CN2
InChIInChI=1S/C31H27ClFNO3/c1-18-24(15-27(35)36-3)28(19(2)29-30-21(16-34-31(18)29)10-7-11-25(30)33)23-13-12-22(32)14-26(23)37-17-20-8-5-4-6-9-20/h4-14,34H,15-17H2,1-3H3
InChIKeyVJSVVAGGDVDJPN-UHFFFAOYSA-N
XLogP7.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate with MolForge

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Related Compounds

3-(4-Chloro-phenyl)-3,4-dihydro-1-oxa-4-aza-dibenzo[c,g]phenanthren-2-one
CID 2868274
3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59369053
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59369313
methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563176
2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 146207948
2-[2-(4-Chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144676709
2-[2-(4-chloro-2-hydroxyphenyl)-8,10-difluoro-1,4,5-trimethyl-6H-phenanthridin-3-yl]acetic acid
CID 144932341
sodium 3-[4-[[1-[2-(3-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368649
2-[6-Chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid
CID 129163187
2-[7-Chloro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,9,11-tetraen-10-yl)naphthalen-2-yl]acetic acid
CID 129163354
CID 144676564
CID 144676564
Butane;2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetic acid;methanol
CID 144676708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate (CID 144676565) is methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate is COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(Cl)cc1OCc1ccccc1)-c1c(F)cccc1CN2.
What is the InChIKey of methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate?
The InChIKey is VJSVVAGGDVDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFNO3/c1-18-24(15-27(35)36-3)28(19(2)29-30-21(16-34-31(18)29)10-7-11-25(30)33)23-13-12-22(32)14-26(23)37-17-20-8-5-4-6-9-20/h4-14,34H,15-17H2,1-3H3.
What are the key properties of methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate?
methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate has a molecular weight of 516.01 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloro-2-phenylmethoxyphenyl)-10-fluoro-1,4-dimethyl-5,6-dihydrophenanthridin-3-yl]acetate is sourced from PubChem (CID 144676565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).