3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid

C21H21NO4 — CID 69211939

IUPAC3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1cccc(C(=O)O)c1)NC(C)(C)C2
InChIInChI=1S/C21H21NO4/c1-21(2)12-15-7-8-16(26-3)10-17(15)18(22-21)11-19(23)13-5-4-6-14(9-13)20(24)25/h4-11,22H,12H2,1-3H3,(H,24,25)/b18-11-
InChIKeyXKIVGFZIPUNLNI-WQRHYEAKSA-N
MW351.40 g/mol
LogP3.54
Rot. Bonds4

About 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid

3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid (PubChem CID 69211939) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
PubChem CID69211939
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1cccc(C(=O)O)c1)NC(C)(C)C2
InChIInChI=1S/C21H21NO4/c1-21(2)12-15-7-8-16(26-3)10-17(15)18(22-21)11-19(23)13-5-4-6-14(9-13)20(24)25/h4-11,22H,12H2,1-3H3,(H,24,25)/b18-11-
InChIKeyXKIVGFZIPUNLNI-WQRHYEAKSA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 69212593
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 69212500
4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69209550
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide
CID 69211203
N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide
CID 69215223
2,2,3,3-tetrafluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide
CID 173148377
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214435
3,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69214072
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69211976
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69214746

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid?
The IUPAC name of 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid (CID 69211939) is 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid?
The canonical SMILES for 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid is COc1ccc2c(c1)/C(=C/C(=O)c1cccc(C(=O)O)c1)NC(C)(C)C2.
What is the InChIKey of 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid?
The InChIKey is XKIVGFZIPUNLNI-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2)12-15-7-8-16(26-3)10-17(15)18(22-21)11-19(23)13-5-4-6-14(9-13)20(24)25/h4-11,22H,12H2,1-3H3,(H,24,25)/b18-11-.
What are the key properties of 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid?
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid is sourced from PubChem (CID 69211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).