[4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate

C25H25ClO3 — CID 54554351

IUPAC[4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
SMILESCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25ClO3/c1-3-23(20-8-6-5-7-9-20)24(26)25(27)29-22-16-12-19(13-17-22)18-10-14-21(15-11-18)28-4-2/h5-17,23-24H,3-4H2,1-2H3
InChIKeyZMCQGJCWFQZQCY-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.46
Rot. Bonds8

About [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate

[4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate (PubChem CID 54554351) has the molecular formula C25H25ClO3 and a molecular weight of 408.93 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
PubChem CID54554351
Molecular FormulaC25H25ClO3
Molecular Weight408.93 g/mol
Exact Mass408.15
IUPAC Name[4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
SMILESCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25ClO3/c1-3-23(20-8-6-5-7-9-20)24(26)25(27)29-22-16-12-19(13-17-22)18-10-14-21(15-11-18)28-4-2/h5-17,23-24H,3-4H2,1-2H3
InChIKeyZMCQGJCWFQZQCY-UHFFFAOYSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
CID 54163540
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
1-chloro-4-[1-(4-ethoxyphenyl)-2-phenylbutyl]benzene
CID 18518445
4-(4-ethoxyphenyl)benzamide
CID 163572533
benzamide;1,4-diethoxybenzene
CID 162120306
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
1-ethoxy-4-phenylbenzene;phenol
CID 174652155
[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
CID 100938948
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
The IUPAC name of [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate (CID 54554351) is [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate.
What is the SMILES notation for [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
The canonical SMILES for [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate is CCOc1ccc(-c2ccc(OC(=O)C(Cl)C(CC)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
The InChIKey is ZMCQGJCWFQZQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO3/c1-3-23(20-8-6-5-7-9-20)24(26)25(27)29-22-16-12-19(13-17-22)18-10-14-21(15-11-18)28-4-2/h5-17,23-24H,3-4H2,1-2H3.
What are the key properties of [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
[4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate has a molecular weight of 408.93 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate is sourced from PubChem (CID 54554351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).