1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene

C23H23ClO4 — CID 71345800

IUPAC1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene
SMILESClc1ccc(C(OCCOc2ccccc2)OCCOc2ccccc2)cc1
InChIInChI=1S/C23H23ClO4/c24-20-13-11-19(12-14-20)23(27-17-15-25-21-7-3-1-4-8-21)28-18-16-26-22-9-5-2-6-10-22/h1-14,23H,15-18H2
InChIKeyTUXVNILGEQYKAB-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.53
Rot. Bonds11

About 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene

1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene (PubChem CID 71345800) has the molecular formula C23H23ClO4 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene
PubChem CID71345800
Molecular FormulaC23H23ClO4
Molecular Weight398.89 g/mol
Exact Mass398.13
IUPAC Name1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene
SMILESClc1ccc(C(OCCOc2ccccc2)OCCOc2ccccc2)cc1
InChIInChI=1S/C23H23ClO4/c24-20-13-11-19(12-14-20)23(27-17-15-25-21-7-3-1-4-8-21)28-18-16-26-22-9-5-2-6-10-22/h1-14,23H,15-18H2
InChIKeyTUXVNILGEQYKAB-UHFFFAOYSA-N
XLogP5.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-chlorophenyl)-3-phenoxypropan-1-amine
CID 51889884
1-(diethoxymethyl)-4-(3-phenoxypropyl)benzene
CID 67327609
2-phenoxyethylmercury
CID 163598363
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
1-(4-chlorophenyl)-4-phenoxybutan-2-ol
CID 60798401
5-chloro-2-(2-phenoxyethylsulfanyl)pyridine
CID 112815251
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 54794924
2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
CID 70013344
4-chloro-2-(4-chlorophenyl)-6-(2-phenoxyethoxy)pyrimidine
CID 54278545
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
1-chloro-4-[1-(4-ethoxyphenyl)-2-phenylbutyl]benzene
CID 18518445

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene?
The IUPAC name of 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene (CID 71345800) is 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene.
What is the SMILES notation for 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene?
The canonical SMILES for 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene is Clc1ccc(C(OCCOc2ccccc2)OCCOc2ccccc2)cc1.
What is the InChIKey of 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene?
The InChIKey is TUXVNILGEQYKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO4/c24-20-13-11-19(12-14-20)23(27-17-15-25-21-7-3-1-4-8-21)28-18-16-26-22-9-5-2-6-10-22/h1-14,23H,15-18H2.
What are the key properties of 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene?
1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene has a molecular weight of 398.89 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene is sourced from PubChem (CID 71345800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).