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

C20H16ClNO5 — CID 8640365

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H16ClNO5/c21-14-5-6-17-12(10-14)9-13(11-27-17)20(25)26-8-7-22-18(23)15-3-1-2-4-16(15)19(22)24/h1-6,10,13H,7-9,11H2/t13-/m0/s1
InChIKeyXSEKCGHMFXXVNP-ZDUSSCGKSA-N
MW385.80 g/mol
LogP2.73
Rot. Bonds4

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

2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8640365) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8640365
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H16ClNO5/c21-14-5-6-17-12(10-14)9-13(11-27-17)20(25)26-8-7-22-18(23)15-3-1-2-4-16(15)19(22)24/h1-6,10,13H,7-9,11H2/t13-/m0/s1
InChIKeyXSEKCGHMFXXVNP-ZDUSSCGKSA-N
XLogP2.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621191
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344234
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647739
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8646682
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344036

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8640365) is 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is XSEKCGHMFXXVNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16ClNO5/c21-14-5-6-17-12(10-14)9-13(11-27-17)20(25)26-8-7-22-18(23)15-3-1-2-4-16(15)19(22)24/h1-6,10,13H,7-9,11H2/t13-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 385.80 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8640365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).