(3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

C32H26ClNO5 — CID 164664564

IUPAC(3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCOc1cccc2cc(C(=O)/C=C3/C(=O)N4c5c3cc(Cl)cc5C(C)(c3ccccc3)CC4(C)C)c(=O)oc12
InChIInChI=1S/C32H26ClNO5/c1-31(2)17-32(3,19-10-6-5-7-11-19)24-15-20(33)14-21-22(29(36)34(31)27(21)24)16-25(35)23-13-18-9-8-12-26(38-4)28(18)39-30(23)37/h5-16H,17H2,1-4H3/b22-16+
InChIKeyVFTCXYPRRJKZAM-CJLVFECKSA-N
MW540.02 g/mol
LogP6.56
Rot. Bonds4

About (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

(3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 164664564) has the molecular formula C32H26ClNO5 and a molecular weight of 540.02 g/mol. Its IUPAC name is (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID164664564
Molecular FormulaC32H26ClNO5
Molecular Weight540.02 g/mol
Exact Mass539.15
IUPAC Name(3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCOc1cccc2cc(C(=O)/C=C3/C(=O)N4c5c3cc(Cl)cc5C(C)(c3ccccc3)CC4(C)C)c(=O)oc12
InChIInChI=1S/C32H26ClNO5/c1-31(2)17-32(3,19-10-6-5-7-11-19)24-15-20(33)14-21-22(29(36)34(31)27(21)24)16-25(35)23-13-18-9-8-12-26(38-4)28(18)39-30(23)37/h5-16H,17H2,1-4H3/b22-16+
InChIKeyVFTCXYPRRJKZAM-CJLVFECKSA-N
XLogP6.56
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 164664564) is (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is COc1cccc2cc(C(=O)/C=C3/C(=O)N4c5c3cc(Cl)cc5C(C)(c3ccccc3)CC4(C)C)c(=O)oc12.
What is the InChIKey of (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is VFTCXYPRRJKZAM-CJLVFECKSA-N. The full InChI is InChI=1S/C32H26ClNO5/c1-31(2)17-32(3,19-10-6-5-7-11-19)24-15-20(33)14-21-22(29(36)34(31)27(21)24)16-25(35)23-13-18-9-8-12-26(38-4)28(18)39-30(23)37/h5-16H,17H2,1-4H3/b22-16+.
What are the key properties of (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
(3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 540.02 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 164664564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).