methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate

C30H24ClNO3 — CID 54107820

IUPACmethyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate
SMILESCOC(=O)CC1=C(C)C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc21
InChIInChI=1S/C30H24ClNO3/c1-19-26(15-20-7-10-22(31)11-8-20)25-14-13-24(16-28(25)27(19)17-30(33)34-2)35-18-23-12-9-21-5-3-4-6-29(21)32-23/h3-16H,17-18H2,1-2H3
InChIKeyNEZPDBJNLPHAEQ-UHFFFAOYSA-N
MW481.98 g/mol
LogP7.36
Rot. Bonds6

About methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate

methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate (PubChem CID 54107820) has the molecular formula C30H24ClNO3 and a molecular weight of 481.98 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate
PubChem CID54107820
Molecular FormulaC30H24ClNO3
Molecular Weight481.98 g/mol
Exact Mass481.14
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate
SMILESCOC(=O)CC1=C(C)C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc21
InChIInChI=1S/C30H24ClNO3/c1-19-26(15-20-7-10-22(31)11-8-20)25-14-13-24(16-28(25)27(19)17-30(33)34-2)35-18-23-12-9-21-5-3-4-6-29(21)32-23/h3-16H,17-18H2,1-2H3
InChIKeyNEZPDBJNLPHAEQ-UHFFFAOYSA-N
XLogP7.36
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087804
2-[(4-chloro-3-fluorophenoxy)methyl]quinoline
CID 82727045
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
(E)-3-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 54591118
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
3-(4-chlorophenyl)-N-(2-hydroxybutan-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 67124755
methyl 2-[3-propyl-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087783
methyl 2-[4-[2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoylamino]phenyl]acetate
CID 54314430
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
N-(2-amino-2-hydroxyethyl)-3-(4-chlorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
CID 123738402

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate (CID 54107820) is methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate is COC(=O)CC1=C(C)C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc21.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate?
The InChIKey is NEZPDBJNLPHAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO3/c1-19-26(15-20-7-10-22(31)11-8-20)25-14-13-24(16-28(25)27(19)17-30(33)34-2)35-18-23-12-9-21-5-3-4-6-29(21)32-23/h3-16H,17-18H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate?
methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate has a molecular weight of 481.98 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate is sourced from PubChem (CID 54107820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).