(Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one

C20H21NO — CID 89203299

IUPAC(Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one
SMILESC/C=C\C(=O)c1ccc(-c2ccc(N)c3c2CCCC3)cc1
InChIInChI=1S/C20H21NO/c1-2-5-20(22)15-10-8-14(9-11-15)16-12-13-19(21)18-7-4-3-6-17(16)18/h2,5,8-13H,3-4,6-7,21H2,1H3/b5-2-
InChIKeyLHLJBGCPTYYWLM-DJWKRKHSSA-N
MW291.39 g/mol
LogP4.57
Rot. Bonds3

About (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one

(Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one (PubChem CID 89203299) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one
PubChem CID89203299
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one
SMILESC/C=C\C(=O)c1ccc(-c2ccc(N)c3c2CCCC3)cc1
InChIInChI=1S/C20H21NO/c1-2-5-20(22)15-10-8-14(9-11-15)16-12-13-19(21)18-7-4-3-6-17(16)18/h2,5,8-13H,3-4,6-7,21H2,1H3/b5-2-
InChIKeyLHLJBGCPTYYWLM-DJWKRKHSSA-N
XLogP4.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one?
The IUPAC name of (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one (CID 89203299) is (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one is C/C=C\C(=O)c1ccc(-c2ccc(N)c3c2CCCC3)cc1.
What is the InChIKey of (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one?
The InChIKey is LHLJBGCPTYYWLM-DJWKRKHSSA-N. The full InChI is InChI=1S/C20H21NO/c1-2-5-20(22)15-10-8-14(9-11-15)16-12-13-19(21)18-7-4-3-6-17(16)18/h2,5,8-13H,3-4,6-7,21H2,1H3/b5-2-.
What are the key properties of (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one?
(Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]but-2-en-1-one is sourced from PubChem (CID 89203299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).