ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate

C21H25NO2 — CID 68957414

IUPACethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate
SMILESCCC/C(=C\c1ccc(-c2cccc(NC)c2)cc1)C(=O)OCC
InChIInChI=1S/C21H25NO2/c1-4-7-19(21(23)24-5-2)14-16-10-12-17(13-11-16)18-8-6-9-20(15-18)22-3/h6,8-15,22H,4-5,7H2,1-3H3/b19-14+
InChIKeyAPJPPACAYUVEIU-XMHGGMMESA-N
MW323.44 g/mol
LogP5.14
Rot. Bonds7

About ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate

ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate (PubChem CID 68957414) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate
PubChem CID68957414
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate
SMILESCCC/C(=C\c1ccc(-c2cccc(NC)c2)cc1)C(=O)OCC
InChIInChI=1S/C21H25NO2/c1-4-7-19(21(23)24-5-2)14-16-10-12-17(13-11-16)18-8-6-9-20(15-18)22-3/h6,8-15,22H,4-5,7H2,1-3H3/b19-14+
InChIKeyAPJPPACAYUVEIU-XMHGGMMESA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
ethyl 2-amino-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
CID 91249652
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
ethyl 2-benzylidenedecanoate
CID 70212022
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
CID 102172344
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate?
The IUPAC name of ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate (CID 68957414) is ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate.
What is the SMILES notation for ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate?
The canonical SMILES for ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate is CCC/C(=C\c1ccc(-c2cccc(NC)c2)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate?
The InChIKey is APJPPACAYUVEIU-XMHGGMMESA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-7-19(21(23)24-5-2)14-16-10-12-17(13-11-16)18-8-6-9-20(15-18)22-3/h6,8-15,22H,4-5,7H2,1-3H3/b19-14+.
What are the key properties of ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate?
ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate has a molecular weight of 323.44 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate is sourced from PubChem (CID 68957414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).