(2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H29F2NO3 — CID 118583974

IUPAC(2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NCc2c-3ccc(F)c2F)cc1
InChIInChI=1S/C28H29F2NO3/c1-14-7-9-17(10-8-14)21-15(2)22-18-11-12-20(29)24(30)19(18)13-31-25(22)16(3)23(21)26(27(32)33)34-28(4,5)6/h7-12,26,31H,13H2,1-6H3,(H,32,33)/t26-/m0/s1
InChIKeyLDQGIMKFZSLIQU-SANMLTNESA-N
MW465.54 g/mol
LogP7.09
Rot. Bonds4

About (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583974) has the molecular formula C28H29F2NO3 and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583974
Molecular FormulaC28H29F2NO3
Molecular Weight465.54 g/mol
Exact Mass465.21
IUPAC Name(2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NCc2c-3ccc(F)c2F)cc1
InChIInChI=1S/C28H29F2NO3/c1-14-7-9-17(10-8-14)21-15(2)22-18-11-12-20(29)24(30)19(18)13-31-25(22)16(3)23(21)26(27(32)33)34-28(4,5)6/h7-12,26,31H,13H2,1-6H3,(H,32,33)/t26-/m0/s1
InChIKeyLDQGIMKFZSLIQU-SANMLTNESA-N
XLogP7.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[7-fluoro-8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583954
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310572
(2S)-2-[4-fluoro-7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[c][2,7]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583986
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6H-pyrido[2,3-b][1,5]benzoxazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118586781
(2S)-2-[3-[(4-fluorophenyl)methyl]-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583920
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563225
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648409
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648512
2-[2-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144994312
(2S)-2-[3-cyclopentyl-6,9-dimethyl-7-(4-methylphenyl)-2,2-dioxo-4,5-dihydro-1H-2λ6,1,3-benzothiadiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583974) is (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NCc2c-3ccc(F)c2F)cc1.
What is the InChIKey of (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LDQGIMKFZSLIQU-SANMLTNESA-N. The full InChI is InChI=1S/C28H29F2NO3/c1-14-7-9-17(10-8-14)21-15(2)22-18-11-12-20(29)24(30)19(18)13-31-25(22)16(3)23(21)26(27(32)33)34-28(4,5)6/h7-12,26,31H,13H2,1-6H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 465.54 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).