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

C24H23ClO3 — CID 54163540

IUPAC[4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
SMILESCCC(c1ccccc1)C(Cl)C(=O)Oc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23ClO3/c1-3-22(19-7-5-4-6-8-19)23(25)24(26)28-21-15-11-18(12-16-21)17-9-13-20(27-2)14-10-17/h4-16,22-23H,3H2,1-2H3
InChIKeyOQBXVOAEWXDCGT-UHFFFAOYSA-N
MW394.90 g/mol
LogP6.07
Rot. Bonds7

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

[4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate (PubChem CID 54163540) has the molecular formula C24H23ClO3 and a molecular weight of 394.90 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
PubChem CID54163540
Molecular FormulaC24H23ClO3
Molecular Weight394.90 g/mol
Exact Mass394.13
IUPAC Name[4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
SMILESCCC(c1ccccc1)C(Cl)C(=O)Oc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23ClO3/c1-3-22(19-7-5-4-6-8-19)23(25)24(26)28-21-15-11-18(12-16-21)17-9-13-20(27-2)14-10-17/h4-16,22-23H,3H2,1-2H3
InChIKeyOQBXVOAEWXDCGT-UHFFFAOYSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 56.07
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-ethoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate
CID 54554351
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54049313
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate (CID 54163540) is [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate is CCC(c1ccccc1)C(Cl)C(=O)Oc1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
The InChIKey is OQBXVOAEWXDCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO3/c1-3-22(19-7-5-4-6-8-19)23(25)24(26)28-21-15-11-18(12-16-21)17-9-13-20(27-2)14-10-17/h4-16,22-23H,3H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate?
[4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate has a molecular weight of 394.90 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 2-chloro-3-phenylpentanoate is sourced from PubChem (CID 54163540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).