methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate

C29H30F2O6 — CID 71018733

IUPACmethyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate
SMILESCOC(=O)C[C@@H](O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H](O)C3(C)CC3)c2)c1F
InChIInChI=1S/C29H30F2O6/c1-29(11-12-29)28(34)22-13-17(7-9-19(22)21-14-18(35-2)8-10-23(21)30)16-37-25-6-4-5-20(27(25)31)24(32)15-26(33)36-3/h4-10,13-14,24,28,32,34H,11-12,15-16H2,1-3H3/t24-,28+/m1/s1
InChIKeyDGFMTDVKMPIUHD-YWEHKCAJSA-N
MW512.55 g/mol
LogP5.65
Rot. Bonds10

About methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate

methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate (PubChem CID 71018733) has the molecular formula C29H30F2O6 and a molecular weight of 512.55 g/mol. Its IUPAC name is methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate
PubChem CID71018733
Molecular FormulaC29H30F2O6
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Namemethyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate
SMILESCOC(=O)C[C@@H](O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H](O)C3(C)CC3)c2)c1F
InChIInChI=1S/C29H30F2O6/c1-29(11-12-29)28(34)22-13-17(7-9-19(22)21-14-18(35-2)8-10-23(21)30)16-37-25-6-4-5-20(27(25)31)24(32)15-26(33)36-3/h4-10,13-14,24,28,32,34H,11-12,15-16H2,1-3H3/t24-,28+/m1/s1
InChIKeyDGFMTDVKMPIUHD-YWEHKCAJSA-N
XLogP5.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate?
The IUPAC name of methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate (CID 71018733) is methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate.
What is the SMILES notation for methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate?
The canonical SMILES for methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate is COC(=O)C[C@@H](O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H](O)C3(C)CC3)c2)c1F.
What is the InChIKey of methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate?
The InChIKey is DGFMTDVKMPIUHD-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H30F2O6/c1-29(11-12-29)28(34)22-13-17(7-9-19(22)21-14-18(35-2)8-10-23(21)30)16-37-25-6-4-5-20(27(25)31)24(32)15-26(33)36-3/h4-10,13-14,24,28,32,34H,11-12,15-16H2,1-3H3/t24-,28+/m1/s1.
What are the key properties of methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate?
methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate has a molecular weight of 512.55 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(R)-hydroxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]-3-hydroxypropanoate is sourced from PubChem (CID 71018733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).