2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde

C72H50N4O7 — CID 161332351

IUPAC2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
SMILESN#C/C(=C/c1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1)C(=O)O.N#CCC(=O)O.O=Cc1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1
InChIInChI=1S/C36H24N2O3.C33H23NO2.C3H3NO2/c37-24-30(36(39)40)21-25-11-12-29-23-35(41-34(29)22-25)28-15-13-26(14-16-28)27-17-19-33(20-18-27)38(31-7-3-1-4-8-31)32-9-5-2-6-10-32;35-23-24-11-12-28-22-33(36-32(28)21-24)27-15-13-25(14-16-27)26-17-19-31(20-18-26)34(29-7-3-1-4-8-29)30-9-5-2-6-10-30;4-2-1-3(5)6/h1-23H,(H,39,40);1-23H;1H2,(H,5,6)/b30-21-;;
InChIKeyVLOYEYZMRMRIRJ-RHZFXYRESA-N
MW1083.21 g/mol
LogP18.26
Rot. Bonds14

About 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde

2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde (PubChem CID 161332351) has the molecular formula C72H50N4O7 and a molecular weight of 1083.21 g/mol. Its IUPAC name is 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
PubChem CID161332351
Molecular FormulaC72H50N4O7
Molecular Weight1083.21 g/mol
Exact Mass1082.37
IUPAC Name2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
SMILESN#C/C(=C/c1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1)C(=O)O.N#CCC(=O)O.O=Cc1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1
InChIInChI=1S/C36H24N2O3.C33H23NO2.C3H3NO2/c37-24-30(36(39)40)21-25-11-12-29-23-35(41-34(29)22-25)28-15-13-26(14-16-28)27-17-19-33(20-18-27)38(31-7-3-1-4-8-31)32-9-5-2-6-10-32;35-23-24-11-12-28-22-33(36-32(28)21-24)27-15-13-25(14-16-27)26-17-19-31(20-18-26)34(29-7-3-1-4-8-29)30-9-5-2-6-10-30;4-2-1-3(5)6/h1-23H,(H,39,40);1-23H;1H2,(H,5,6)/b30-21-;;
InChIKeyVLOYEYZMRMRIRJ-RHZFXYRESA-N
XLogP18.26
TPSA172.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.21
LogP ≤ 518.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile
CID 162074899
4-[6-(N-phenylanilino)-1-benzofuran-2-yl]benzaldehyde
CID 129115838
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
CID 158252401
(Z)-2-(methyliminomethyl)-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-en-1-ol
CID 153392928
2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1-benzofuran-6-carbaldehyde
CID 147855025
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
CID 177430932
(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
CID 102312474
4-[4-(1-benzofuran-2-yl)phenyl]-N-[4-[4-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenylaniline
CID 164744662
2-cyano-3-[4-[6-[4-(2-cyano-2-formyloxyethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]naphthalen-2-yl]phenyl]prop-2-enoic acid
CID 123588310
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 139080403
(Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid
CID 102345701

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
The IUPAC name of 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde (CID 161332351) is 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde is N#C/C(=C/c1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1)C(=O)O.N#CCC(=O)O.O=Cc1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1.
What is the InChIKey of 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
The InChIKey is VLOYEYZMRMRIRJ-RHZFXYRESA-N. The full InChI is InChI=1S/C36H24N2O3.C33H23NO2.C3H3NO2/c37-24-30(36(39)40)21-25-11-12-29-23-35(41-34(29)22-25)28-15-13-26(14-16-28)27-17-19-33(20-18-27)38(31-7-3-1-4-8-31)32-9-5-2-6-10-32;35-23-24-11-12-28-22-33(36-32(28)21-24)27-15-13-25(14-16-27)26-17-19-31(20-18-26)34(29-7-3-1-4-8-29)30-9-5-2-6-10-30;4-2-1-3(5)6/h1-23H,(H,39,40);1-23H;1H2,(H,5,6)/b30-21-;;.
What are the key properties of 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde has a molecular weight of 1083.21 g/mol, XLogP of 18.26, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 161332351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).