(3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

C31H24ClNO5 — CID 171689330

IUPAC(3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C/C(=O)c3cc4ccc(O)cc4oc3=O)c3cccc1c32
InChIInChI=1S/C31H24ClNO5/c1-30(2)16-31(3,18-8-10-19(32)11-9-18)24-6-4-5-21-22(28(36)33(30)27(21)24)15-25(35)23-13-17-7-12-20(34)14-26(17)38-29(23)37/h4-15,34H,16H2,1-3H3/b22-15+
InChIKeyGZERDMFMLZBJDO-PXLXIMEGSA-N
MW525.99 g/mol
LogP6.25
Rot. Bonds3

About (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

(3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 171689330) has the molecular formula C31H24ClNO5 and a molecular weight of 525.99 g/mol. Its IUPAC name is (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name(3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID171689330
Molecular FormulaC31H24ClNO5
Molecular Weight525.99 g/mol
Exact Mass525.13
IUPAC Name(3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C/C(=O)c3cc4ccc(O)cc4oc3=O)c3cccc1c32
InChIInChI=1S/C31H24ClNO5/c1-30(2)16-31(3,18-8-10-19(32)11-9-18)24-6-4-5-21-22(28(36)33(30)27(21)24)15-25(35)23-13-17-7-12-20(34)14-26(17)38-29(23)37/h4-15,34H,16H2,1-3H3/b22-15+
InChIKeyGZERDMFMLZBJDO-PXLXIMEGSA-N
XLogP6.25
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.25
H-Bond Donors ≤ 51
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)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 171689330) is (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is CC1(c2ccc(Cl)cc2)CC(C)(C)N2C(=O)/C(=C/C(=O)c3cc4ccc(O)cc4oc3=O)c3cccc1c32.
What is the InChIKey of (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is GZERDMFMLZBJDO-PXLXIMEGSA-N. The full InChI is InChI=1S/C31H24ClNO5/c1-30(2)16-31(3,18-8-10-19(32)11-9-18)24-6-4-5-21-22(28(36)33(30)27(21)24)15-25(35)23-13-17-7-12-20(34)14-26(17)38-29(23)37/h4-15,34H,16H2,1-3H3/b22-15+.
What are the key properties of (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
(3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 525.99 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-9-(4-chlorophenyl)-3-[2-(7-hydroxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 171689330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).