[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate

C26H33ClO7 — CID 86294595

IUPAC[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
SMILESCOC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@H](CCl)OC(C)=O)cc2)cc1)OC(C)=O
InChIInChI=1S/C26H33ClO7/c1-18(28)33-24(14-27)16-31-22-10-6-20(7-11-22)26(3,4)21-8-12-23(13-9-21)32-17-25(15-30-5)34-19(2)29/h6-13,24-25H,14-17H2,1-5H3/t24-,25+/m0/s1
InChIKeyNLFCESUPSFBKSW-LOSJGSFVSA-N
MW493.00 g/mol
LogP4.52
Rot. Bonds13

About [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate

[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate (PubChem CID 86294595) has the molecular formula C26H33ClO7 and a molecular weight of 493.00 g/mol. Its IUPAC name is [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
PubChem CID86294595
Molecular FormulaC26H33ClO7
Molecular Weight493.00 g/mol
Exact Mass492.19
IUPAC Name[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
SMILESCOC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@H](CCl)OC(C)=O)cc2)cc1)OC(C)=O
InChIInChI=1S/C26H33ClO7/c1-18(28)33-24(14-27)16-31-22-10-6-20(7-11-22)26(3,4)21-8-12-23(13-9-21)32-17-25(15-30-5)34-19(2)29/h6-13,24-25H,14-17H2,1-5H3/t24-,25+/m0/s1
InChIKeyNLFCESUPSFBKSW-LOSJGSFVSA-N
XLogP4.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
CID 86293637
[(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052711
[(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052729
[1-[4-[2-[4-(3-chloro-2-prop-1-en-2-yloxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052750
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255
[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate
CID 155145093
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate
CID 160712350
[(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-prop-1-en-2-yloxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
CID 118052753
[1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
CID 145382435
[(2S)-1-chloro-3-[2,6-dichloro-4-[2-[4-[(2S)-2-methyl-3-propan-2-ylsulfonylpropoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
CID 158724488
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
[3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate
CID 90983802

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate (CID 86294595) is [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate is COC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@H](CCl)OC(C)=O)cc2)cc1)OC(C)=O.
What is the InChIKey of [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?
The InChIKey is NLFCESUPSFBKSW-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H33ClO7/c1-18(28)33-24(14-27)16-31-22-10-6-20(7-11-22)26(3,4)21-8-12-23(13-9-21)32-17-25(15-30-5)34-19(2)29/h6-13,24-25H,14-17H2,1-5H3/t24-,25+/m0/s1.
What are the key properties of [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?
[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate has a molecular weight of 493.00 g/mol, XLogP of 4.52, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate is sourced from PubChem (CID 86294595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).