methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate

C23H23F2NO5 — CID 10320522

IUPACmethyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NC3CCC(O)CC3c3cc(OC)c(OC(F)F)cc32)cc1
InChIInChI=1S/C23H23F2NO5/c1-29-19-10-15-16-9-14(27)7-8-18(16)26-21(17(15)11-20(19)31-23(24)25)12-3-5-13(6-4-12)22(28)30-2/h3-6,10-11,14,16,18,23,27H,7-9H2,1-2H3
InChIKeyJGGQVBUGVQNJLR-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate

methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate (PubChem CID 10320522) has the molecular formula C23H23F2NO5 and a molecular weight of 431.44 g/mol. Its IUPAC name is methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
PubChem CID10320522
Molecular FormulaC23H23F2NO5
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Namemethyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NC3CCC(O)CC3c3cc(OC)c(OC(F)F)cc32)cc1
InChIInChI=1S/C23H23F2NO5/c1-29-19-10-15-16-9-14(27)7-8-18(16)26-21(17(15)11-20(19)31-23(24)25)12-3-5-13(6-4-12)22(28)30-2/h3-6,10-11,14,16,18,23,27H,7-9H2,1-2H3
InChIKeyJGGQVBUGVQNJLR-UHFFFAOYSA-N
XLogP3.93
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate with MolForge

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Related Compounds

4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide
CID 11259600
6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 67340978
8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11713373
[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10347444
8,9-dimethoxy-6-(4-phenoxyphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 10094165
4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518314
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 69295955
2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69296026
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The IUPAC name of methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate (CID 10320522) is methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The canonical SMILES for methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate is COC(=O)c1ccc(C2=NC3CCC(O)CC3c3cc(OC)c(OC(F)F)cc32)cc1.
What is the InChIKey of methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The InChIKey is JGGQVBUGVQNJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO5/c1-29-19-10-15-16-9-14(27)7-8-18(16)26-21(17(15)11-20(19)31-23(24)25)12-3-5-13(6-4-12)22(28)30-2/h3-6,10-11,14,16,18,23,27H,7-9H2,1-2H3.
What are the key properties of methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate has a molecular weight of 431.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate is sourced from PubChem (CID 10320522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).