ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate

C29H33ClO3 — CID 169493145

IUPACethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(C)C(=O)OCC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C29H33ClO3/c1-4-6-7-8-9-22-10-12-23(13-11-22)25-16-19-27(28(30)20-25)24-14-17-26(18-15-24)33-21(3)29(31)32-5-2/h10-21H,4-9H2,1-3H3
InChIKeyAPYVHJLAIATTGO-UHFFFAOYSA-N
MW465.03 g/mol
LogP8.13
Rot. Bonds11

About ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate

ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate (PubChem CID 169493145) has the molecular formula C29H33ClO3 and a molecular weight of 465.03 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate
PubChem CID169493145
Molecular FormulaC29H33ClO3
Molecular Weight465.03 g/mol
Exact Mass464.21
IUPAC Nameethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(C)C(=O)OCC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C29H33ClO3/c1-4-6-7-8-9-22-10-12-23(13-11-22)25-16-19-27(28(30)20-25)24-14-17-26(18-15-24)33-21(3)29(31)32-5-2/h10-21H,4-9H2,1-3H3
InChIKeyAPYVHJLAIATTGO-UHFFFAOYSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
2-(4-octylphenoxy)propanoic acid
CID 158773320
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
CID 132938317
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
CID 19847100
methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901396
methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901429
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate (CID 169493145) is ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate is CCCCCCc1ccc(-c2ccc(-c3ccc(OC(C)C(=O)OCC)cc3)c(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate?
The InChIKey is APYVHJLAIATTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClO3/c1-4-6-7-8-9-22-10-12-23(13-11-22)25-16-19-27(28(30)20-25)24-14-17-26(18-15-24)33-21(3)29(31)32-5-2/h10-21H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate?
ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate has a molecular weight of 465.03 g/mol, XLogP of 8.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate is sourced from PubChem (CID 169493145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).