dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate

C21H21NO5 — CID 51045992

IUPACdimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(N/C=C/C(=O)c2cc(C)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H21NO5/c1-13-5-6-14(2)18(9-13)19(23)7-8-22-17-11-15(20(24)26-3)10-16(12-17)21(25)27-4/h5-12,22H,1-4H3/b8-7+
InChIKeyWXFYTPZFAQIWRX-BQYQJAHWSA-N
MW367.40 g/mol
LogP3.69
Rot. Bonds6

About dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate (PubChem CID 51045992) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate
PubChem CID51045992
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namedimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(N/C=C/C(=O)c2cc(C)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H21NO5/c1-13-5-6-14(2)18(9-13)19(23)7-8-22-17-11-15(20(24)26-3)10-16(12-17)21(25)27-4/h5-12,22H,1-4H3/b8-7+
InChIKeyWXFYTPZFAQIWRX-BQYQJAHWSA-N
XLogP3.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one
CID 51045978
(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
dimethyl 5-[(2-iodo-4-methylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 100525954
methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate
CID 67563358
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate (CID 51045992) is dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(N/C=C/C(=O)c2cc(C)ccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is WXFYTPZFAQIWRX-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-5-6-14(2)18(9-13)19(23)7-8-22-17-11-15(20(24)26-3)10-16(12-17)21(25)27-4/h5-12,22H,1-4H3/b8-7+.
What are the key properties of dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 51045992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).