[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate

C20H18ClNO5 — CID 2939288

IUPAC[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
SMILESCC1CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)C2C1
InChIInChI=1S/C20H18ClNO5/c1-11-4-6-13-14(9-11)19(24)22(18(13)23)15-10-12(21)5-7-16(15)27-20(25)17-3-2-8-26-17/h2-3,5,7-8,10-11,13-14H,4,6,9H2,1H3
InChIKeyBHABKFZVSPMSAA-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.08
Rot. Bonds3

About [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate

[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate (PubChem CID 2939288) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
PubChem CID2939288
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
SMILESCC1CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)C2C1
InChIInChI=1S/C20H18ClNO5/c1-11-4-6-13-14(9-11)19(24)22(18(13)23)15-10-12(21)5-7-16(15)27-20(25)17-3-2-8-26-17/h2-3,5,7-8,10-11,13-14H,4,6,9H2,1H3
InChIKeyBHABKFZVSPMSAA-UHFFFAOYSA-N
XLogP4.08
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98280068
[4-chloro-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] furan-2-carboxylate
CID 98225230
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
CID 7297993
(3aS,5R,7aS)-2-(2,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713079
(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6567421
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
CID 7124701
[2-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 7242094
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7000603
(2,4-dichlorophenyl) furan-2-carboxylate
CID 3880755
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 7279942
(3aR,5R,7aS)-2-(4-chlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218094
2-[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)benzamide
CID 11947239

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate (CID 2939288) is [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate is CC1CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)C2C1.
What is the InChIKey of [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate?
The InChIKey is BHABKFZVSPMSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-11-4-6-13-14(9-11)19(24)22(18(13)23)15-10-12(21)5-7-16(15)27-20(25)17-3-2-8-26-17/h2-3,5,7-8,10-11,13-14H,4,6,9H2,1H3.
What are the key properties of [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate?
[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 2939288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).