4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C22H20ClNO5 — CID 46621191

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H20ClNO5/c23-16-7-8-19-14(12-16)11-15(13-29-19)22(27)28-10-4-3-9-24-20(25)17-5-1-2-6-18(17)21(24)26/h1-2,5-8,12,15H,3-4,9-11,13H2
InChIKeyKMKIHQHLRZXXDF-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.51
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46621191) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46621191
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCCCCN1C(=O)c2ccccc2C1=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H20ClNO5/c23-16-7-8-19-14(12-16)11-15(13-29-19)22(27)28-10-4-3-9-24-20(25)17-5-1-2-6-18(17)21(24)26/h1-2,5-8,12,15H,3-4,9-11,13H2
InChIKeyKMKIHQHLRZXXDF-UHFFFAOYSA-N
XLogP3.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 46621191) is 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCCCCN1C(=O)c2ccccc2C1=O)C1COc2ccc(Cl)cc2C1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is KMKIHQHLRZXXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c23-16-7-8-19-14(12-16)11-15(13-29-19)22(27)28-10-4-3-9-24-20(25)17-5-1-2-6-18(17)21(24)26/h1-2,5-8,12,15H,3-4,9-11,13H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46621191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).