ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate

C18H18N2O2 — CID 101045944

IUPACethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc2cccc(N(C)C)c12
InChIInChI=1S/C18H18N2O2/c1-4-22-18(21)15(12-19)11-14-9-5-7-13-8-6-10-16(17(13)14)20(2)3/h5-11H,4H2,1-3H3/b15-11+
InChIKeyCPZZCLRXJCGGCC-RVDMUPIBSA-N
MW294.35 g/mol
LogP3.38
Rot. Bonds4

About ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate (PubChem CID 101045944) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate
PubChem CID101045944
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc2cccc(N(C)C)c12
InChIInChI=1S/C18H18N2O2/c1-4-22-18(21)15(12-19)11-14-9-5-7-13-8-6-10-16(17(13)14)20(2)3/h5-11H,4H2,1-3H3/b15-11+
InChIKeyCPZZCLRXJCGGCC-RVDMUPIBSA-N
XLogP3.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
CID 139578136
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate (CID 101045944) is ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc2cccc(N(C)C)c12.
What is the InChIKey of ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate?
The InChIKey is CPZZCLRXJCGGCC-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-4-22-18(21)15(12-19)11-14-9-5-7-13-8-6-10-16(17(13)14)20(2)3/h5-11H,4H2,1-3H3/b15-11+.
What are the key properties of ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate has a molecular weight of 294.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 101045944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).