methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate

C24H22O5 — CID 70399906

IUPACmethyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)O)c(C(C)Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H22O5/c1-16(14-17-8-10-19(11-9-17)18-6-4-3-5-7-18)21-15-20(23(25)28-2)12-13-22(21)29-24(26)27/h3-13,15-16H,14H2,1-2H3,(H,26,27)
InChIKeyNQTJQMADEWWSRE-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.54
Rot. Bonds6

About methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate

methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate (PubChem CID 70399906) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate
PubChem CID70399906
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Namemethyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)O)c(C(C)Cc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C24H22O5/c1-16(14-17-8-10-19(11-9-17)18-6-4-3-5-7-18)21-15-20(23(25)28-2)12-13-22(21)29-24(26)27/h3-13,15-16H,14H2,1-2H3,(H,26,27)
InChIKeyNQTJQMADEWWSRE-UHFFFAOYSA-N
XLogP5.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 173298010
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate
CID 90300524
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491

Frequently Asked Questions

What is the IUPAC name of methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate?
The IUPAC name of methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate (CID 70399906) is methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate?
The canonical SMILES for methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate is COC(=O)c1ccc(OC(=O)O)c(C(C)Cc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate?
The InChIKey is NQTJQMADEWWSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-16(14-17-8-10-19(11-9-17)18-6-4-3-5-7-18)21-15-20(23(25)28-2)12-13-22(21)29-24(26)27/h3-13,15-16H,14H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate?
methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carboxyoxy-3-[1-(4-phenylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 70399906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).