(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid

C26H18N2O3 — CID 59561541

IUPAC(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)o1)C(=O)O
InChIInChI=1S/C26H18N2O3/c1-27-24(26(29)30)18-23-16-17-25(31-23)19-12-14-22(15-13-19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,(H,29,30)/b24-18-
InChIKeyKCBYLTHTRZOOKM-MOHJPFBDSA-N
MW406.44 g/mol
LogP6.76
Rot. Bonds6

About (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid

(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid (PubChem CID 59561541) has the molecular formula C26H18N2O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid
PubChem CID59561541
Molecular FormulaC26H18N2O3
Molecular Weight406.44 g/mol
Exact Mass406.13
IUPAC Name(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)o1)C(=O)O
InChIInChI=1S/C26H18N2O3/c1-27-24(26(29)30)18-23-16-17-25(31-23)19-12-14-22(15-13-19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,(H,29,30)/b24-18-
InChIKeyKCBYLTHTRZOOKM-MOHJPFBDSA-N
XLogP6.76
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123911467
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(5-phenylfuran-2-yl)phenyl]benzene-1,4-diamine
CID 59721904
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
1-N,1-N-diphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylfuran-2-yl)anilino]phenyl]phenyl]-4-N-[4-(5-phenylfuran-2-yl)phenyl]benzene-1,4-diamine
CID 59721887
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
CID 58675785
(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
3-[4-[4-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123648564
4-(5-formylfuran-2-yl)-N-methyl-N-phenylbenzamide
CID 169335155

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid (CID 59561541) is (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)o1)C(=O)O.
What is the InChIKey of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is KCBYLTHTRZOOKM-MOHJPFBDSA-N. The full InChI is InChI=1S/C26H18N2O3/c1-27-24(26(29)30)18-23-16-17-25(31-23)19-12-14-22(15-13-19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,(H,29,30)/b24-18-.
What are the key properties of (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid?
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 406.44 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 59561541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).