6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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

C32H25Cl2NO5 — CID 171316467

IUPAC6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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
SMILESCOc1cccc2cc(C(=O)C=C3C(=O)N4c5c3cc(Cl)cc5C(C)(c3ccc(Cl)cc3)CC4(C)C)c(=O)oc12
InChIInChI=1S/C32H25Cl2NO5/c1-31(2)16-32(3,18-8-10-19(33)11-9-18)24-14-20(34)13-21-22(29(37)35(31)27(21)24)15-25(36)23-12-17-6-5-7-26(39-4)28(17)40-30(23)38/h5-15H,16H2,1-4H3
InChIKeyXQFADBIUAHCXDU-UHFFFAOYSA-N
MW574.46 g/mol
LogP7.21
Rot. Bonds4

About 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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

6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 171316467) has the molecular formula C32H25Cl2NO5 and a molecular weight of 574.46 g/mol. Its IUPAC name is 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 Name6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 CID171316467
Molecular FormulaC32H25Cl2NO5
Molecular Weight574.46 g/mol
Exact Mass573.11
IUPAC Name6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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
SMILESCOc1cccc2cc(C(=O)C=C3C(=O)N4c5c3cc(Cl)cc5C(C)(c3ccc(Cl)cc3)CC4(C)C)c(=O)oc12
InChIInChI=1S/C32H25Cl2NO5/c1-31(2)16-32(3,18-8-10-19(33)11-9-18)24-14-20(34)13-21-22(29(37)35(31)27(21)24)15-25(36)23-12-17-6-5-7-26(39-4)28(17)40-30(23)38/h5-15H,16H2,1-4H3
InChIKeyXQFADBIUAHCXDU-UHFFFAOYSA-N
XLogP7.21
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 57.21
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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Related Compounds

(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
(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
6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 171320363
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
CID 2146262
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
8-methoxy-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 122341533
(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 164664507
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
8-methoxy-2-oxo-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]chromene-3-carboxamide
CID 122299980
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 171316467) is 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 COc1cccc2cc(C(=O)C=C3C(=O)N4c5c3cc(Cl)cc5C(C)(c3ccc(Cl)cc3)CC4(C)C)c(=O)oc12.
What is the InChIKey of 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 XQFADBIUAHCXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2NO5/c1-31(2)16-32(3,18-8-10-19(33)11-9-18)24-14-20(34)13-21-22(29(37)35(31)27(21)24)15-25(36)23-12-17-6-5-7-26(39-4)28(17)40-30(23)38/h5-15H,16H2,1-4H3.
What are the key properties of 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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?
6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 574.46 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-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 171316467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).