[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate

C28H35Cl3O7 — CID 155145093

IUPAC[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate
SMILESCC(=O)OC(COc1ccc(C(C)(C)c2cc(Cl)c(OC[C@@H](CCl)OC(C)=O)c(Cl)c2)cc1)COC(C)C
InChIInChI=1S/C28H35Cl3O7/c1-17(2)34-15-24(38-19(4)33)16-35-22-9-7-20(8-10-22)28(5,6)21-11-25(30)27(26(31)12-21)36-14-23(13-29)37-18(3)32/h7-12,17,23-24H,13-16H2,1-6H3/t23-,24?/m1/s1
InChIKeyVGIAPECDMYQBKZ-MIHMCVIASA-N
MW589.94 g/mol
LogP6.60
Rot. Bonds14

About [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate

[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate (PubChem CID 155145093) has the molecular formula C28H35Cl3O7 and a molecular weight of 589.94 g/mol. Its IUPAC name is [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate
PubChem CID155145093
Molecular FormulaC28H35Cl3O7
Molecular Weight589.94 g/mol
Exact Mass588.14
IUPAC Name[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate
SMILESCC(=O)OC(COc1ccc(C(C)(C)c2cc(Cl)c(OC[C@@H](CCl)OC(C)=O)c(Cl)c2)cc1)COC(C)C
InChIInChI=1S/C28H35Cl3O7/c1-17(2)34-15-24(38-19(4)33)16-35-22-9-7-20(8-10-22)28(5,6)21-11-25(30)27(26(31)12-21)36-14-23(13-29)37-18(3)32/h7-12,17,23-24H,13-16H2,1-6H3/t23-,24?/m1/s1
InChIKeyVGIAPECDMYQBKZ-MIHMCVIASA-N
XLogP6.60
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.94
LogP ≤ 56.60
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-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
[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 86294595
[(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)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255
[(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
[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-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-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
CID 158661519
1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 145382428
3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
CID 145382547

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate?
The IUPAC name of [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) is [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate.
What is the SMILES notation for [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate?
The canonical SMILES for [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate is CC(=O)OC(COc1ccc(C(C)(C)c2cc(Cl)c(OC[C@@H](CCl)OC(C)=O)c(Cl)c2)cc1)COC(C)C.
What is the InChIKey of [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate?
The InChIKey is VGIAPECDMYQBKZ-MIHMCVIASA-N. The full InChI is InChI=1S/C28H35Cl3O7/c1-17(2)34-15-24(38-19(4)33)16-35-22-9-7-20(8-10-22)28(5,6)21-11-25(30)27(26(31)12-21)36-14-23(13-29)37-18(3)32/h7-12,17,23-24H,13-16H2,1-6H3/t23-,24?/m1/s1.
What are the key properties of [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate?
[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate has a molecular weight of 589.94 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate is sourced from PubChem (CID 155145093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).