ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate

C18H21NO3 — CID 22156789

IUPACethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(=C/C=C1\CCc2ccccc2C1=O)N(C)C
InChIInChI=1S/C18H21NO3/c1-4-22-18(21)16(19(2)3)12-11-14-10-9-13-7-5-6-8-15(13)17(14)20/h5-8,11-12H,4,9-10H2,1-3H3/b14-11+,16-12-
InChIKeyDSQYZRGDWNCXMM-YUTYINLDSA-N
MW299.37 g/mol
LogP2.75
Rot. Bonds4

About ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate

ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate (PubChem CID 22156789) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate
PubChem CID22156789
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(=C/C=C1\CCc2ccccc2C1=O)N(C)C
InChIInChI=1S/C18H21NO3/c1-4-22-18(21)16(19(2)3)12-11-14-10-9-13-7-5-6-8-15(13)17(14)20/h5-8,11-12H,4,9-10H2,1-3H3/b14-11+,16-12-
InChIKeyDSQYZRGDWNCXMM-YUTYINLDSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
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 ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate?
The IUPAC name of ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate (CID 22156789) is ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate.
What is the SMILES notation for ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate?
The canonical SMILES for ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate is CCOC(=O)/C(=C/C=C1\CCc2ccccc2C1=O)N(C)C.
What is the InChIKey of ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate?
The InChIKey is DSQYZRGDWNCXMM-YUTYINLDSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-22-18(21)16(19(2)3)12-11-14-10-9-13-7-5-6-8-15(13)17(14)20/h5-8,11-12H,4,9-10H2,1-3H3/b14-11+,16-12-.
What are the key properties of ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate?
ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate has a molecular weight of 299.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate is sourced from PubChem (CID 22156789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).