(3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid

C27H29F2NO6 — CID 71680069

IUPAC(3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(F)c(-c3ccc(OC[C@H](O)CF)nc3C)c2)cc1
InChIInChI=1S/C27H29F2NO6/c1-3-34-25(13-27(32)33)19-5-7-21(8-6-19)35-15-18-4-10-24(29)23(12-18)22-9-11-26(30-17(22)2)36-16-20(31)14-28/h4-12,20,25,31H,3,13-16H2,1-2H3,(H,32,33)/t20-,25+/m1/s1
InChIKeyUWBBOMFFMQZWHG-NLFFAJNJSA-N
MW501.53 g/mol
LogP5.04
Rot. Bonds13

About (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid

(3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 71680069) has the molecular formula C27H29F2NO6 and a molecular weight of 501.53 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID71680069
Molecular FormulaC27H29F2NO6
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name(3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(F)c(-c3ccc(OC[C@H](O)CF)nc3C)c2)cc1
InChIInChI=1S/C27H29F2NO6/c1-3-34-25(13-27(32)33)19-5-7-21(8-6-19)35-15-18-4-10-24(29)23(12-18)22-9-11-26(30-17(22)2)36-16-20(31)14-28/h4-12,20,25,31H,3,13-16H2,1-2H3,(H,32,33)/t20-,25+/m1/s1
InChIKeyUWBBOMFFMQZWHG-NLFFAJNJSA-N
XLogP5.04
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-[(1S)-5-{3-[4-(6-methylpyridin-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110443
Picoxystrobin metabolite 12
CID 138394699
Picoxystrobin metabolite 2
CID 139597010
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755
2,2-Dimethyl-6-[(4,6-diphenyl-2-pyridyl)oxy]hexanoic acid
CID 10023244
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
2-Methyl-6-(6-phenyl-4-p-tolyl-pyridin-2-yloxy)-hexanoic acid
CID 10091738
8-(4,6-Diphenyl-pyridin-2-yloxy)-2,2-dimethyl-octanoic acid
CID 10319829
6-[6-(3-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 10340408
7-(4,6-Diphenyl-pyridin-2-yloxy)-2,2-dimethyl-heptanoic acid
CID 10341135

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid (CID 71680069) is (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(F)c(-c3ccc(OC[C@H](O)CF)nc3C)c2)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is UWBBOMFFMQZWHG-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H29F2NO6/c1-3-34-25(13-27(32)33)19-5-7-21(8-6-19)35-15-18-4-10-24(29)23(12-18)22-9-11-26(30-17(22)2)36-16-20(31)14-28/h4-12,20,25,31H,3,13-16H2,1-2H3,(H,32,33)/t20-,25+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 501.53 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 71680069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).