9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde

C15H12ClNO5 — CID 176698333

IUPAC9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde
SMILESCC(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C=O
InChIInChI=1S/C15H12ClNO5/c1-8(19)5-17-10(6-18)7-21-13-11-4-9(16)2-3-12(11)22-14(13)15(17)20/h2-4,6,10H,5,7H2,1H3
InChIKeyHTHVOCYKXMGKNH-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.08
Rot. Bonds3

About 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde

9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde (PubChem CID 176698333) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde.

Molecular Properties

Compound Name9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde
PubChem CID176698333
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde
SMILESCC(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C=O
InChIInChI=1S/C15H12ClNO5/c1-8(19)5-17-10(6-18)7-21-13-11-4-9(16)2-3-12(11)22-14(13)15(17)20/h2-4,6,10H,5,7H2,1H3
InChIKeyHTHVOCYKXMGKNH-UHFFFAOYSA-N
XLogP2.08
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 169127218
CID 169127218
CID 169127216
CID 169127216
3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 10831062
2-[9-chloro-3-[(2-methoxyphenyl)methylcarbamoyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepin-4-yl]acetic acid
CID 169127367
6-chloro-2-(furan-2-yl)-3-(2-oxopropoxy)chromen-4-one
CID 7747177
(1S)-7-chloro-2-(2-hydroxyethyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40606586
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
1-(5-chloro-2-phenyl-1-benzofuran-3-yl)ethanone
CID 21452748
7-chloro-1-(4-hydroxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706113
(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144422
(2-methoxyphenyl)methylcarbamoyl 4-[2-[bis(trideuteriomethyl)amino]-2-oxoethyl]-9-chloro-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
CID 177095865
7-chloro-1-(3-chlorophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3518354

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde?
The IUPAC name of 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde (CID 176698333) is 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde.
What is the SMILES notation for 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde?
The canonical SMILES for 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde is CC(=O)CN1C(=O)c2oc3ccc(Cl)cc3c2OCC1C=O.
What is the InChIKey of 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde?
The InChIKey is HTHVOCYKXMGKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-8(19)5-17-10(6-18)7-21-13-11-4-9(16)2-3-12(11)22-14(13)15(17)20/h2-4,6,10H,5,7H2,1H3.
What are the key properties of 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde?
9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde has a molecular weight of 321.72 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-oxo-4-(2-oxopropyl)-2,3-dihydro-[1]benzofuro[2,3-f][1,4]oxazepine-3-carbaldehyde is sourced from PubChem (CID 176698333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).