(2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one

C22H18ClNO3 — CID 11653768

IUPAC(2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
SMILESCOc1cc2cc(/C=C3\Cc4c(C)cccc4C3=O)c(Cl)nc2cc1OC
InChIInChI=1S/C22H18ClNO3/c1-12-5-4-6-16-17(12)9-14(21(16)25)8-15-7-13-10-19(26-2)20(27-3)11-18(13)24-22(15)23/h4-8,10-11H,9H2,1-3H3/b14-8+
InChIKeyYTRVNBPMMSWTBC-RIYZIHGNSA-N
MW379.84 g/mol
LogP5.04
Rot. Bonds3

About (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one

(2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one (PubChem CID 11653768) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
PubChem CID11653768
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name(2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
SMILESCOc1cc2cc(/C=C3\Cc4c(C)cccc4C3=O)c(Cl)nc2cc1OC
InChIInChI=1S/C22H18ClNO3/c1-12-5-4-6-16-17(12)9-14(21(16)25)8-15-7-13-10-19(26-2)20(27-3)11-18(13)24-22(15)23/h4-8,10-11H,9H2,1-3H3/b14-8+
InChIKeyYTRVNBPMMSWTBC-RIYZIHGNSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one
CID 11500922
(2Z)-4-chloro-2-[(3-fluoro-4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 60593767
2-chloro-6,7-dimethoxy-3-methylquinoline
CID 18524412
(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
CID 24583172
(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 60593765
(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 6476747
4-methyl-3H-indene-1,2-dione
CID 561993
(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one
CID 98199839
4-chloro-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3H-inden-1-one
CID 76871372
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2697166
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
(2E)-4-methoxy-2-[(2-methoxyphenyl)methylidene]-7-methyl-3H-inden-1-one
CID 102107852

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one (CID 11653768) is (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one is COc1cc2cc(/C=C3\Cc4c(C)cccc4C3=O)c(Cl)nc2cc1OC.
What is the InChIKey of (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
The InChIKey is YTRVNBPMMSWTBC-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-12-5-4-6-16-17(12)9-14(21(16)25)8-15-7-13-10-19(26-2)20(27-3)11-18(13)24-22(15)23/h4-8,10-11H,9H2,1-3H3/b14-8+.
What are the key properties of (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one?
(2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one has a molecular weight of 379.84 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chloro-6,7-dimethoxyquinolin-3-yl)methylidene]-4-methyl-3H-inden-1-one is sourced from PubChem (CID 11653768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).