2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid

C23H19NO4 — CID 68961027

IUPAC2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C23H19NO4/c25-23(26)19-12-11-18(16-7-3-1-4-8-16)13-20(19)24-22-15-27-14-21(28-22)17-9-5-2-6-10-17/h1-5,7-9,11-15,24H,6,10H2,(H,25,26)
InChIKeyPVDNDIXKLLWPKH-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.43
Rot. Bonds5

About 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid

2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid (PubChem CID 68961027) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid
PubChem CID68961027
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1NC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C23H19NO4/c25-23(26)19-12-11-18(16-7-3-1-4-8-16)13-20(19)24-22-15-27-14-21(28-22)17-9-5-2-6-10-17/h1-5,7-9,11-15,24H,6,10H2,(H,25,26)
InChIKeyPVDNDIXKLLWPKH-UHFFFAOYSA-N
XLogP5.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid?
The IUPAC name of 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid (CID 68961027) is 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1NC1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid?
The InChIKey is PVDNDIXKLLWPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c25-23(26)19-12-11-18(16-7-3-1-4-8-16)13-20(19)24-22-15-27-14-21(28-22)17-9-5-2-6-10-17/h1-5,7-9,11-15,24H,6,10H2,(H,25,26).
What are the key properties of 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid?
2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid has a molecular weight of 373.41 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)amino]-4-phenylbenzoic acid is sourced from PubChem (CID 68961027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).