[1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate

C24H29Cl3O5 — CID 145382435

IUPAC[1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
SMILESCOCCCOc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(C)=O)c(Cl)c2)cc1Cl
InChIInChI=1S/C24H29Cl3O5/c1-16(28)32-19(14-25)15-31-23-9-7-18(13-21(23)27)24(2,3)17-6-8-22(20(26)12-17)30-11-5-10-29-4/h6-9,12-13,19H,5,10-11,14-15H2,1-4H3
InChIKeyBHCDWFDNBVLHDA-UHFFFAOYSA-N
MW503.85 g/mol
LogP6.28
Rot. Bonds12

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

[1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (PubChem CID 145382435) has the molecular formula C24H29Cl3O5 and a molecular weight of 503.85 g/mol. Its IUPAC name is [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
PubChem CID145382435
Molecular FormulaC24H29Cl3O5
Molecular Weight503.85 g/mol
Exact Mass502.11
IUPAC Name[1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate
SMILESCOCCCOc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(C)=O)c(Cl)c2)cc1Cl
InChIInChI=1S/C24H29Cl3O5/c1-16(28)32-19(14-25)15-31-23-9-7-18(13-21(23)27)24(2,3)17-6-8-22(20(26)12-17)30-11-5-10-29-4/h6-9,12-13,19H,5,10-11,14-15H2,1-4H3
InChIKeyBHCDWFDNBVLHDA-UHFFFAOYSA-N
XLogP6.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.85
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 170373534
[(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
[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 86294595
[(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
[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
CID 86293637
[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
4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenol
CID 145119525
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
[(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
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255

Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
The IUPAC name of [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate (CID 145382435) is [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate.
What is the SMILES notation for [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
The canonical SMILES for [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate is COCCCOc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(C)=O)c(Cl)c2)cc1Cl.
What is the InChIKey of [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
The InChIKey is BHCDWFDNBVLHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3O5/c1-16(28)32-19(14-25)15-31-23-9-7-18(13-21(23)27)24(2,3)17-6-8-22(20(26)12-17)30-11-5-10-29-4/h6-9,12-13,19H,5,10-11,14-15H2,1-4H3.
What are the key properties of [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate?
[1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate has a molecular weight of 503.85 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-[2-chloro-4-[2-[3-chloro-4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] acetate is sourced from PubChem (CID 145382435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).