[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate

C32H22ClNO4 — CID 4559755

IUPAC[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)Oc1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1
InChIInChI=1S/C32H22ClNO4/c33-19-14-12-18(13-15-19)16-26(35)38-21-7-5-6-20(17-21)34-31(36)29-27-22-8-1-2-9-23(22)28(30(29)32(34)37)25-11-4-3-10-24(25)27/h1-15,17,27-30H,16H2
InChIKeyHFODILVMVMZJRF-UHFFFAOYSA-N
MW519.98 g/mol
LogP5.88
Rot. Bonds4

About [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate

[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate (PubChem CID 4559755) has the molecular formula C32H22ClNO4 and a molecular weight of 519.98 g/mol. Its IUPAC name is [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate
PubChem CID4559755
Molecular FormulaC32H22ClNO4
Molecular Weight519.98 g/mol
Exact Mass519.12
IUPAC Name[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)Oc1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1
InChIInChI=1S/C32H22ClNO4/c33-19-14-12-18(13-15-19)16-26(35)38-21-7-5-6-20(17-21)34-31(36)29-27-22-8-1-2-9-23(22)28(30(29)32(34)37)25-11-4-3-10-24(25)27/h1-15,17,27-30H,16H2
InChIKeyHFODILVMVMZJRF-UHFFFAOYSA-N
XLogP5.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.88
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'}

Analyze [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate with MolForge

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Related Compounds

[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
[3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] heptanoate
CID 41168289
[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 3254061
[3-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 124715634
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 7297987
[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 124772777
(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1102499
3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 3274083
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
[3-[(15S,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1362489
[3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1362491

Frequently Asked Questions

What is the IUPAC name of [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate (CID 4559755) is [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate is O=C(Cc1ccc(Cl)cc1)Oc1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1.
What is the InChIKey of [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate?
The InChIKey is HFODILVMVMZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClNO4/c33-19-14-12-18(13-15-19)16-26(35)38-21-7-5-6-20(17-21)34-31(36)29-27-22-8-1-2-9-23(22)28(30(29)32(34)37)25-11-4-3-10-24(25)27/h1-15,17,27-30H,16H2.
What are the key properties of [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate?
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate has a molecular weight of 519.98 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 4559755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).