(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C22H25NO3 — CID 69212663

IUPAC(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccc(C(=O)/C=C2\NC(C)(C)Cc3c(C)cc(OC)cc32)cc1
InChIInChI=1S/C22H25NO3/c1-14-10-17(26-5)11-18-19(14)13-22(2,3)23-20(18)12-21(24)15-6-8-16(25-4)9-7-15/h6-12,23H,13H2,1-5H3/b20-12-
InChIKeyYGBAKRFPJUSXFA-NDENLUEZSA-N
MW351.45 g/mol
LogP4.16
Rot. Bonds4

About (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69212663) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69212663
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1ccc(C(=O)/C=C2\NC(C)(C)Cc3c(C)cc(OC)cc32)cc1
InChIInChI=1S/C22H25NO3/c1-14-10-17(26-5)11-18-19(14)13-22(2,3)23-20(18)12-21(24)15-6-8-16(25-4)9-7-15/h6-12,23H,13H2,1-5H3/b20-12-
InChIKeyYGBAKRFPJUSXFA-NDENLUEZSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69212663) is (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is COc1ccc(C(=O)/C=C2\NC(C)(C)Cc3c(C)cc(OC)cc32)cc1.
What is the InChIKey of (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is YGBAKRFPJUSXFA-NDENLUEZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14-10-17(26-5)11-18-19(14)13-22(2,3)23-20(18)12-21(24)15-6-8-16(25-4)9-7-15/h6-12,23H,13H2,1-5H3/b20-12-.
What are the key properties of (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 351.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(4-methoxyphenyl)-2-(7-methoxy-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69212663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).