(2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate

C31H25Cl2NO4 — CID 98279242

IUPAC(2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)CC1
InChIInChI=1S/C31H25Cl2NO4/c32-17-11-14-24(23(33)15-17)38-31(37)16-9-12-18(13-10-16)34-29(35)27-25-19-5-1-2-6-20(19)26(28(27)30(34)36)22-8-4-3-7-21(22)25/h1-8,11,14-16,18,25-28H,9-10,12-13H2/t16?,18?,25?,26?,27-,28-/m1/s1
InChIKeyNMKGNVATSAQOCC-MCANBBFJSA-N
MW546.45 g/mol
LogP6.35
Rot. Bonds3

About (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate

(2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate (PubChem CID 98279242) has the molecular formula C31H25Cl2NO4 and a molecular weight of 546.45 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate
PubChem CID98279242
Molecular FormulaC31H25Cl2NO4
Molecular Weight546.45 g/mol
Exact Mass545.12
IUPAC Name(2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)CC1
InChIInChI=1S/C31H25Cl2NO4/c32-17-11-14-24(23(33)15-17)38-31(37)16-9-12-18(13-10-16)34-29(35)27-25-19-5-1-2-6-20(19)26(28(27)30(34)36)22-8-4-3-7-21(22)25/h1-8,11,14-16,18,25-28H,9-10,12-13H2/t16?,18?,25?,26?,27-,28-/m1/s1
InChIKeyNMKGNVATSAQOCC-MCANBBFJSA-N
XLogP6.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 56.35
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 (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate (CID 98279242) is (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate is O=C(Oc1ccc(Cl)cc1Cl)C1CCC(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)CC1.
What is the InChIKey of (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate?
The InChIKey is NMKGNVATSAQOCC-MCANBBFJSA-N. The full InChI is InChI=1S/C31H25Cl2NO4/c32-17-11-14-24(23(33)15-17)38-31(37)16-9-12-18(13-10-16)34-29(35)27-25-19-5-1-2-6-20(19)26(28(27)30(34)36)22-8-4-3-7-21(22)25/h1-8,11,14-16,18,25-28H,9-10,12-13H2/t16?,18?,25?,26?,27-,28-/m1/s1.
What are the key properties of (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate?
(2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate has a molecular weight of 546.45 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-[(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]cyclohexane-1-carboxylate is sourced from PubChem (CID 98279242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).