(E)-but-2-enedioic acid;N,N-diphenylaniline

C22H19NO4 — CID 139301590

IUPAC(E)-but-2-enedioic acid;N,N-diphenylaniline
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C4H4O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6)1-2-4(7)8/h1-15H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBBYYTHLPXLXDRF-WLHGVMLRSA-N
MW361.40 g/mol
LogP4.87
Rot. Bonds5

About (E)-but-2-enedioic acid;N,N-diphenylaniline

(E)-but-2-enedioic acid;N,N-diphenylaniline (PubChem CID 139301590) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-diphenylaniline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-diphenylaniline
PubChem CID139301590
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(E)-but-2-enedioic acid;N,N-diphenylaniline
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C4H4O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6)1-2-4(7)8/h1-15H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBBYYTHLPXLXDRF-WLHGVMLRSA-N
XLogP4.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
N,N-diphenylaniline;silane
CID 131739129
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
aniline;but-2-enedioic acid
CID 160758978
azane;N,N-diphenylaniline;methane
CID 174725062
acetylene;N,N-diphenylaniline
CID 162160270
N,N-diphenylaniline;ethene
CID 135186601
(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
(Z)-but-2-enedioic acid;bis(diphenylphosphane)
CID 172683592
2-methylidene-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid
CID 154114481
tris(1,1'-biphenyl);N,N-diphenylaniline
CID 175290151

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-diphenylaniline?
The IUPAC name of (E)-but-2-enedioic acid;N,N-diphenylaniline (CID 139301590) is (E)-but-2-enedioic acid;N,N-diphenylaniline.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-diphenylaniline?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-diphenylaniline is O=C(O)/C=C/C(=O)O.c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-diphenylaniline?
The InChIKey is BBYYTHLPXLXDRF-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H15N.C4H4O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-3(6)1-2-4(7)8/h1-15H;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-diphenylaniline?
(E)-but-2-enedioic acid;N,N-diphenylaniline has a molecular weight of 361.40 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-diphenylaniline is sourced from PubChem (CID 139301590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).