(1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid

C23H23NO3 — CID 10155501

IUPAC(1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(/C=C1\NC2(CCC(C(=O)O)CC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C23H23NO3/c25-21(16-6-2-1-3-7-16)14-20-19-9-5-4-8-18(19)15-23(24-20)12-10-17(11-13-23)22(26)27/h1-9,14,17,24H,10-13,15H2,(H,26,27)/b20-14-
InChIKeyCNRIIRBKLVXNPC-ZHZULCJRSA-N
MW361.44 g/mol
LogP4.07
Rot. Bonds3

About (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid

(1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 10155501) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID10155501
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(/C=C1\NC2(CCC(C(=O)O)CC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C23H23NO3/c25-21(16-6-2-1-3-7-16)14-20-19-9-5-4-8-18(19)15-23(24-20)12-10-17(11-13-23)22(26)27/h1-9,14,17,24H,10-13,15H2,(H,26,27)/b20-14-
InChIKeyCNRIIRBKLVXNPC-ZHZULCJRSA-N
XLogP4.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 69209614
2-oxo-3-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylidenepropanehydrazide
CID 4555708
(3Z)-N-benzyl-2-oxo-3-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylidenepropanamide
CID 2206611
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 69214512
(2Z)-2-(6-ethynyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 22290658
2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 69209323
1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69215318
(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
CID 22290775
(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 6478617
(2Z)-2-[(3Z,4aR,8aR)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 5472183
2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
CID 69212549

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid (CID 10155501) is (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid is O=C(/C=C1\NC2(CCC(C(=O)O)CC2)Cc2ccccc21)c1ccccc1.
What is the InChIKey of (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is CNRIIRBKLVXNPC-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H23NO3/c25-21(16-6-2-1-3-7-16)14-20-19-9-5-4-8-18(19)15-23(24-20)12-10-17(11-13-23)22(26)27/h1-9,14,17,24H,10-13,15H2,(H,26,27)/b20-14-.
What are the key properties of (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid?
(1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 10155501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).