[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate

C41H48F2N2O5 — CID 158661002

IUPAC[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C(C2CC2)N(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C(C2CC2)N(C)C)c1
InChIInChI=1S/C21H24FNO3.C20H24FNO2/c1-23(2)20(13-5-6-13)18-11-14(21(24)26-4)7-9-16(18)17-12-15(25-3)8-10-19(17)22;1-22(2)20(14-5-6-14)18-10-13(12-23)4-8-16(18)17-11-15(24-3)7-9-19(17)21/h7-13,20H,5-6H2,1-4H3;4,7-11,14,20,23H,5-6,12H2,1-3H3
InChIKeyICTJDHIGXLCRHD-UHFFFAOYSA-N
MW686.84 g/mol
LogP8.31
Rot. Bonds12

About [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate

[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate (PubChem CID 158661002) has the molecular formula C41H48F2N2O5 and a molecular weight of 686.84 g/mol. Its IUPAC name is [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
PubChem CID158661002
Molecular FormulaC41H48F2N2O5
Molecular Weight686.84 g/mol
Exact Mass686.35
IUPAC Name[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C(C2CC2)N(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C(C2CC2)N(C)C)c1
InChIInChI=1S/C21H24FNO3.C20H24FNO2/c1-23(2)20(13-5-6-13)18-11-14(21(24)26-4)7-9-16(18)17-12-15(25-3)8-10-19(17)22;1-22(2)20(14-5-6-14)18-10-13(12-23)4-8-16(18)17-11-15(24-3)7-9-19(17)21/h7-13,20H,5-6H2,1-4H3;4,7-11,14,20,23H,5-6,12H2,1-3H3
InChIKeyICTJDHIGXLCRHD-UHFFFAOYSA-N
XLogP8.31
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 158931353
methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate
CID 89082447
2-(2-fluoro-5-methoxyphenyl)-5-(hydroxymethyl)benzoic acid
CID 57467590
methyl (3R)-3-cyclopropyl-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]propanoate
CID 143788825
[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-(1-methylcyclopropyl)methanol
CID 143788779
ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]propan-1-ol
CID 143789047
methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 161111723
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
5-(2-fluoro-5-methoxyphenyl)-N-(4-hydroxybutan-2-yl)-N-methylnaphthalene-2-carboxamide
CID 172657125
methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate
CID 71018733
[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 161390570
CID 161421719
CID 161421719

Frequently Asked Questions

What is the IUPAC name of [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
The IUPAC name of [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate (CID 158661002) is [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate.
What is the SMILES notation for [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
The canonical SMILES for [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate is COC(=O)c1ccc(-c2cc(OC)ccc2F)c(C(C2CC2)N(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C(C2CC2)N(C)C)c1.
What is the InChIKey of [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
The InChIKey is ICTJDHIGXLCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3.C20H24FNO2/c1-23(2)20(13-5-6-13)18-11-14(21(24)26-4)7-9-16(18)17-12-15(25-3)8-10-19(17)22;1-22(2)20(14-5-6-14)18-10-13(12-23)4-8-16(18)17-11-15(24-3)7-9-19(17)21/h7-13,20H,5-6H2,1-4H3;4,7-11,14,20,23H,5-6,12H2,1-3H3.
What are the key properties of [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate has a molecular weight of 686.84 g/mol, XLogP of 8.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate is sourced from PubChem (CID 158661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).