methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate

C30H27ClO6 — CID 131711333

IUPACmethyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(Oc2ccccc2)cc1)c1ccc(OCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H27ClO6/c1-33-30(32)29(37-28-18-16-27(17-19-28)36-26-6-3-2-4-7-26)22-8-12-24(13-9-22)34-20-5-21-35-25-14-10-23(31)11-15-25/h2-4,6-19,29H,5,20-21H2,1H3
InChIKeyWZQYRICHLJXLSB-UHFFFAOYSA-N
MW518.99 g/mol
LogP7.27
Rot. Bonds12

About methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate

methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate (PubChem CID 131711333) has the molecular formula C30H27ClO6 and a molecular weight of 518.99 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate
PubChem CID131711333
Molecular FormulaC30H27ClO6
Molecular Weight518.99 g/mol
Exact Mass518.15
IUPAC Namemethyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate
SMILESCOC(=O)C(Oc1ccc(Oc2ccccc2)cc1)c1ccc(OCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H27ClO6/c1-33-30(32)29(37-28-18-16-27(17-19-28)36-26-6-3-2-4-7-26)22-8-12-24(13-9-22)34-20-5-21-35-25-14-10-23(31)11-15-25/h2-4,6-19,29H,5,20-21H2,1H3
InChIKeyWZQYRICHLJXLSB-UHFFFAOYSA-N
XLogP7.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate with MolForge

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Related Compounds

methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531856
methyl 2-(4-tert-butylphenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531845
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
2-(4-chlorophenoxy)-N-[4-(2-phenoxyethoxy)phenyl]propanamide
CID 4958215
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
(2S)-2-methoxy-2-(4-phenoxyphenyl)acetic acid
CID 129384207
methyl 2-[2-[(4-chlorophenoxy)methyl]phenyl]-2-methoxyacetate
CID 101177986
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate?
The IUPAC name of methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate (CID 131711333) is methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate.
What is the SMILES notation for methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate?
The canonical SMILES for methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate is COC(=O)C(Oc1ccc(Oc2ccccc2)cc1)c1ccc(OCCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate?
The InChIKey is WZQYRICHLJXLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClO6/c1-33-30(32)29(37-28-18-16-27(17-19-28)36-26-6-3-2-4-7-26)22-8-12-24(13-9-22)34-20-5-21-35-25-14-10-23(31)11-15-25/h2-4,6-19,29H,5,20-21H2,1H3.
What are the key properties of methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate?
methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate has a molecular weight of 518.99 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate is sourced from PubChem (CID 131711333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).