4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

C21H18ClNO4 — CID 2033914

IUPAC4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESCOc1ccc(N2COc3ccc4c5c(c(=O)oc4c3C2)CCC5)cc1Cl
InChIInChI=1S/C21H18ClNO4/c1-25-19-7-5-12(9-17(19)22)23-10-16-18(26-11-23)8-6-14-13-3-2-4-15(13)21(24)27-20(14)16/h5-9H,2-4,10-11H2,1H3
InChIKeyLBBKUESSGLMKCR-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.30
Rot. Bonds2

About 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one

4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (PubChem CID 2033914) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
PubChem CID2033914
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
SMILESCOc1ccc(N2COc3ccc4c5c(c(=O)oc4c3C2)CCC5)cc1Cl
InChIInChI=1S/C21H18ClNO4/c1-25-19-7-5-12(9-17(19)22)23-10-16-18(26-11-23)8-6-14-13-3-2-4-15(13)21(24)27-20(14)16/h5-9H,2-4,10-11H2,1H3
InChIKeyLBBKUESSGLMKCR-UHFFFAOYSA-N
XLogP4.30
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one (CID 2033914) is 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is COc1ccc(N2COc3ccc4c5c(c(=O)oc4c3C2)CCC5)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
The InChIKey is LBBKUESSGLMKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-25-19-7-5-12(9-17(19)22)23-10-16-18(26-11-23)8-6-14-13-3-2-4-15(13)21(24)27-20(14)16/h5-9H,2-4,10-11H2,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one?
4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one has a molecular weight of 383.83 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one is sourced from PubChem (CID 2033914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).