[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate

C23H29ClO6 — CID 118935541

IUPAC[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
SMILESCC(=O)OC(C)[C@H](Cl)Oc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CO)cc2)cc1
InChIInChI=1S/C23H29ClO6/c1-15(29-16(2)26)22(24)30-21-11-7-18(8-12-21)23(3,4)17-5-9-20(10-6-17)28-14-19(27)13-25/h5-12,15,19,22,25,27H,13-14H2,1-4H3/t15?,19-,22+/m0/s1
InChIKeyOPDGSAYRUDKRRX-ORDHDVHWSA-N
MW436.93 g/mol
LogP3.64
Rot. Bonds10

About [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate

[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (PubChem CID 118935541) has the molecular formula C23H29ClO6 and a molecular weight of 436.93 g/mol. Its IUPAC name is [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
PubChem CID118935541
Molecular FormulaC23H29ClO6
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC Name[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
SMILESCC(=O)OC(C)[C@H](Cl)Oc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CO)cc2)cc1
InChIInChI=1S/C23H29ClO6/c1-15(29-16(2)26)22(24)30-21-11-7-18(8-12-21)23(3,4)17-5-9-20(10-6-17)28-14-19(27)13-25/h5-12,15,19,22,25,27H,13-14H2,1-4H3/t15?,19-,22+/m0/s1
InChIKeyOPDGSAYRUDKRRX-ORDHDVHWSA-N
XLogP3.64
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
CID 86293637
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852
3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255
3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium
CID 147647017
[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 86294595
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
The IUPAC name of [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (CID 118935541) is [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.
What is the SMILES notation for [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
The canonical SMILES for [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate is CC(=O)OC(C)[C@H](Cl)Oc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CO)cc2)cc1.
What is the InChIKey of [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
The InChIKey is OPDGSAYRUDKRRX-ORDHDVHWSA-N. The full InChI is InChI=1S/C23H29ClO6/c1-15(29-16(2)26)22(24)30-21-11-7-18(8-12-21)23(3,4)17-5-9-20(10-6-17)28-14-19(27)13-25/h5-12,15,19,22,25,27H,13-14H2,1-4H3/t15?,19-,22+/m0/s1.
What are the key properties of [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
[(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate has a molecular weight of 436.93 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-chloro-1-[4-[2-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate is sourced from PubChem (CID 118935541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).