[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate

C21H18ClNO4 — CID 3578380

IUPAC[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4/c22-14-11-9-13(10-12-14)21(26)27-18-8-4-3-7-17(18)23-19(24)15-5-1-2-6-16(15)20(23)25/h3-4,7-12,15-16H,1-2,5-6H2
InChIKeyFXAGMNAQEGMZBL-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.24
Rot. Bonds3

About [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate

[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate (PubChem CID 3578380) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate
PubChem CID3578380
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4/c22-14-11-9-13(10-12-14)21(26)27-18-8-4-3-7-17(18)23-19(24)15-5-1-2-6-16(15)20(23)25/h3-4,7-12,15-16H,1-2,5-6H2
InChIKeyFXAGMNAQEGMZBL-UHFFFAOYSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 4171474
2-(2,5-Dioxoazolidinyl)phenyl 2-phenylacetate
CID 770964
4-(2,5-Dioxo-1-pyrrolidinyl)phenyl 2-chlorobenzoate
CID 795273
2-[(4-Chlorobenzoyl)amino]phenyl 4-chlorobenzoate
CID 1375607
2-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 2924983
2-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-methylbenzoate
CID 4356112
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl benzoate
CID 4694793
2-[[4-[(4-chlorophenyl)methoxy]-3-(3-oxo-1H-isoindol-2-yl)benzoyl]amino]acetic acid
CID 134146172
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 4-methylbenzoate
CID 2925767
2(3H)-Benzoxazolone, 3-(2-chlorobenzoyl)-
CID 26269
4-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl phenylacetate
CID 3755762
2-[2-[2-(4-Chlorophenyl)-2-oxoethoxy]phenyl]isoindole-1,3-dione
CID 1217718

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate?
The IUPAC name of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate (CID 3578380) is [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate is O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate?
The InChIKey is FXAGMNAQEGMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c22-14-11-9-13(10-12-14)21(26)27-18-8-4-3-7-17(18)23-19(24)15-5-1-2-6-16(15)20(23)25/h3-4,7-12,15-16H,1-2,5-6H2.
What are the key properties of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate?
[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate has a molecular weight of 383.83 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3578380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).