2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one

C17H10ClNO2Se — CID 12736402

IUPAC2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one
SMILESO=C1c2ccccc2OCc2nc(-c3ccc(Cl)cc3)[se]c21
InChIInChI=1S/C17H10ClNO2Se/c18-11-7-5-10(6-8-11)17-19-13-9-21-14-4-2-1-3-12(14)15(20)16(13)22-17/h1-8H,9H2
InChIKeyPBCHAARBUUBDPH-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.58
Rot. Bonds1

About 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one

2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one (PubChem CID 12736402) has the molecular formula C17H10ClNO2Se and a molecular weight of 374.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one
PubChem CID12736402
Molecular FormulaC17H10ClNO2Se
Molecular Weight374.69 g/mol
Exact Mass374.96
IUPAC Name2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one
SMILESO=C1c2ccccc2OCc2nc(-c3ccc(Cl)cc3)[se]c21
InChIInChI=1S/C17H10ClNO2Se/c18-11-7-5-10(6-8-11)17-19-13-9-21-14-4-2-1-3-12(14)15(20)16(13)22-17/h1-8H,9H2
InChIKeyPBCHAARBUUBDPH-UHFFFAOYSA-N
XLogP3.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
CID 86656744
2-chloro-6H-[1]benzoxepino[3,4-b]quinolin-13-one
CID 1041680
9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
CID 14027774
(3E)-3-(piperidin-1-ylmethylidene)chromen-4-one
CID 12626428
1-[2-(4-chlorophenyl)phenyl]fluoren-9-one
CID 130380105
1-benzofuran-3-one;ethane
CID 90876800
6-chloro-4-(4-chlorophenyl)-3H-benzo[f][2]benzofuran-1-one
CID 18325133
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
3-(4-chlorophenyl)-2-(4-methylphenyl)benzo[g]quinoxaline-5,10-dione
CID 138484311
3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
CID 3533447
(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one
CID 15653148
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one?
The IUPAC name of 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one (CID 12736402) is 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one?
The canonical SMILES for 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one is O=C1c2ccccc2OCc2nc(-c3ccc(Cl)cc3)[se]c21.
What is the InChIKey of 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one?
The InChIKey is PBCHAARBUUBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO2Se/c18-11-7-5-10(6-8-11)17-19-13-9-21-14-4-2-1-3-12(14)15(20)16(13)22-17/h1-8H,9H2.
What are the key properties of 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one?
2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one has a molecular weight of 374.69 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4H-[1]benzoxepino[3,4-d][1,3]selenazol-10-one is sourced from PubChem (CID 12736402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).