4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione

C23H14ClNO4 — CID 18980010

IUPAC4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione
SMILESO=C(c1ccccc1)c1ccc(-c2c(O)c3ccc(Cl)cc3[nH]c(=O)c2=O)cc1
InChIInChI=1S/C23H14ClNO4/c24-16-10-11-17-18(12-16)25-23(29)22(28)19(21(17)27)13-6-8-15(9-7-13)20(26)14-4-2-1-3-5-14/h1-12,27H,(H,25,28,29)
InChIKeyHCTIOYZBLDHWPM-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.15
Rot. Bonds3

About 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione

4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione (PubChem CID 18980010) has the molecular formula C23H14ClNO4 and a molecular weight of 403.82 g/mol. Its IUPAC name is 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione.

Molecular Properties

Compound Name4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione
PubChem CID18980010
Molecular FormulaC23H14ClNO4
Molecular Weight403.82 g/mol
Exact Mass403.06
IUPAC Name4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione
SMILESO=C(c1ccccc1)c1ccc(-c2c(O)c3ccc(Cl)cc3[nH]c(=O)c2=O)cc1
InChIInChI=1S/C23H14ClNO4/c24-16-10-11-17-18(12-16)25-23(29)22(28)19(21(17)27)13-6-8-15(9-7-13)20(26)14-4-2-1-3-5-14/h1-12,27H,(H,25,28,29)
InChIKeyHCTIOYZBLDHWPM-UHFFFAOYSA-N
XLogP4.15
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione?
The IUPAC name of 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione (CID 18980010) is 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione.
What is the SMILES notation for 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione?
The canonical SMILES for 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione is O=C(c1ccccc1)c1ccc(-c2c(O)c3ccc(Cl)cc3[nH]c(=O)c2=O)cc1.
What is the InChIKey of 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione?
The InChIKey is HCTIOYZBLDHWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO4/c24-16-10-11-17-18(12-16)25-23(29)22(28)19(21(17)27)13-6-8-15(9-7-13)20(26)14-4-2-1-3-5-14/h1-12,27H,(H,25,28,29).
What are the key properties of 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione?
4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione has a molecular weight of 403.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione is sourced from PubChem (CID 18980010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).