dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate

C14H17NO5 — CID 5381085

IUPACdimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
SMILESCOC(=O)/C=C(/CC(=O)OC)Nc1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-18-12-6-4-10(5-7-12)15-11(8-13(16)19-2)9-14(17)20-3/h4-8,15H,9H2,1-3H3/b11-8-
InChIKeyBCRCZQCARNVKRE-FLIBITNWSA-N
MW279.29 g/mol
LogP1.73
Rot. Bonds6

About dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate

dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate (PubChem CID 5381085) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
PubChem CID5381085
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namedimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
SMILESCOC(=O)/C=C(/CC(=O)OC)Nc1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-18-12-6-4-10(5-7-12)15-11(8-13(16)19-2)9-14(17)20-3/h4-8,15H,9H2,1-3H3/b11-8-
InChIKeyBCRCZQCARNVKRE-FLIBITNWSA-N
XLogP1.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.73
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

(Z)-3-(4-methoxyanilino)-N-(4-methoxyphenyl)-5-oxohex-2-enamide
CID 110167930
methyl (Z)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)prop-2-enoate
CID 12660151
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
methyl (Z)-3-(4-methoxyanilino)-3-(4-methylphenyl)prop-2-enoate
CID 102577743
1,3-bis(4-methoxyphenyl)urea
CID 139045428
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
3-(4-methoxyanilino)-1-phenylpent-2-en-1-one
CID 3777683
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate
CID 16648188
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)pent-2-en-1-one
CID 5438972

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate?
The IUPAC name of dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate (CID 5381085) is dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate.
What is the SMILES notation for dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate?
The canonical SMILES for dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate is COC(=O)/C=C(/CC(=O)OC)Nc1ccc(OC)cc1.
What is the InChIKey of dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate?
The InChIKey is BCRCZQCARNVKRE-FLIBITNWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-18-12-6-4-10(5-7-12)15-11(8-13(16)19-2)9-14(17)20-3/h4-8,15H,9H2,1-3H3/b11-8-.
What are the key properties of dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate?
dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate has a molecular weight of 279.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate is sourced from PubChem (CID 5381085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).