2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane

C25H25ClO5 — CID 70338619

IUPAC2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane
SMILESClc1cc(OCCCOc2ccc(OCc3ccccc3)cc2)ccc1C1OCCO1
InChIInChI=1S/C25H25ClO5/c26-24-17-22(11-12-23(24)25-29-15-16-30-25)28-14-4-13-27-20-7-9-21(10-8-20)31-18-19-5-2-1-3-6-19/h1-3,5-12,17,25H,4,13-16,18H2
InChIKeyQQUJCAOQEALZAF-UHFFFAOYSA-N
MW440.92 g/mol
LogP5.81
Rot. Bonds10

About 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane

2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane (PubChem CID 70338619) has the molecular formula C25H25ClO5 and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane
PubChem CID70338619
Molecular FormulaC25H25ClO5
Molecular Weight440.92 g/mol
Exact Mass440.14
IUPAC Name2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane
SMILESClc1cc(OCCCOc2ccc(OCc3ccccc3)cc2)ccc1C1OCCO1
InChIInChI=1S/C25H25ClO5/c26-24-17-22(11-12-23(24)25-29-15-16-30-25)28-14-4-13-27-20-7-9-21(10-8-20)31-18-19-5-2-1-3-6-19/h1-3,5-12,17,25H,4,13-16,18H2
InChIKeyQQUJCAOQEALZAF-UHFFFAOYSA-N
XLogP5.81
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.92
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-phenylmethoxyphenyl)oxirane
CID 146020828
4-chloro-2-(1,3-dioxolan-2-yl)-5-phenylmethoxyphenol
CID 57425044
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
CID 54047202
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 18355547
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
1-(2,6-dichlorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4260900
5-[4-(2,6-dichloro-4-phenylmethoxyphenoxy)butoxy]-2,2-dimethyl-1,3-benzodioxole
CID 68999886
2-[4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]ethanamine
CID 170868663
[3-[[4-(1,3-dioxolan-2-yl)phenyl]methoxy]phenyl]-phenylmethanone
CID 71113242
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane?
The IUPAC name of 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane (CID 70338619) is 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane is Clc1cc(OCCCOc2ccc(OCc3ccccc3)cc2)ccc1C1OCCO1.
What is the InChIKey of 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane?
The InChIKey is QQUJCAOQEALZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO5/c26-24-17-22(11-12-23(24)25-29-15-16-30-25)28-14-4-13-27-20-7-9-21(10-8-20)31-18-19-5-2-1-3-6-19/h1-3,5-12,17,25H,4,13-16,18H2.
What are the key properties of 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane?
2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane has a molecular weight of 440.92 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(4-phenylmethoxyphenoxy)propoxy]phenyl]-1,3-dioxolane is sourced from PubChem (CID 70338619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).