3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid

C23H19NO5 — CID 118626465

IUPAC3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H19NO5/c1-15(25)17-10-11-21(29-14-16-6-3-2-4-7-16)20(13-17)24-22(26)18-8-5-9-19(12-18)23(27)28/h2-13H,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyJSHIQCRIXSCLSD-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.42
Rot. Bonds7

About 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid

3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid (PubChem CID 118626465) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
PubChem CID118626465
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C23H19NO5/c1-15(25)17-10-11-21(29-14-16-6-3-2-4-7-16)20(13-17)24-22(26)18-8-5-9-19(12-18)23(27)28/h2-13H,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyJSHIQCRIXSCLSD-UHFFFAOYSA-N
XLogP4.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid (CID 118626465) is 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid is CC(=O)c1ccc(OCc2ccccc2)c(NC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is JSHIQCRIXSCLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-15(25)17-10-11-21(29-14-16-6-3-2-4-7-16)20(13-17)24-22(26)18-8-5-9-19(12-18)23(27)28/h2-13H,14H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid?
3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 389.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 118626465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).