2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid

C19H19NO4 — CID 123160028

IUPAC2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid
SMILESO=C(NC1CCOCC1)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C19H19NO4/c21-18(20-14-9-11-24-12-10-14)16-8-4-7-15(17(16)19(22)23)13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,20,21)(H,22,23)
InChIKeyAIJHWWCUYATBHR-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.96
Rot. Bonds4

About 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid

2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid (PubChem CID 123160028) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid
PubChem CID123160028
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid
SMILESO=C(NC1CCOCC1)c1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C19H19NO4/c21-18(20-14-9-11-24-12-10-14)16-8-4-7-15(17(16)19(22)23)13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,20,21)(H,22,23)
InChIKeyAIJHWWCUYATBHR-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid?
The IUPAC name of 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid (CID 123160028) is 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid.
What is the SMILES notation for 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid?
The canonical SMILES for 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid is O=C(NC1CCOCC1)c1cccc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid?
The InChIKey is AIJHWWCUYATBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-18(20-14-9-11-24-12-10-14)16-8-4-7-15(17(16)19(22)23)13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,20,21)(H,22,23).
What are the key properties of 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid?
2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid is sourced from PubChem (CID 123160028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).