(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid

C37H28N2O2 — CID 59762714

IUPAC(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C37H28N2O2/c1-27-13-19-32(20-14-27)39(34-23-17-29(18-24-34)26-36(38-2)37(40)41)33-21-15-28(16-22-33)25-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31/h3-26H,1H3,(H,40,41)/b36-26+
InChIKeyZABGJGFOJICNNE-LZBRRTOVSA-N
MW532.64 g/mol
LogP9.40
Rot. Bonds8

About (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid

(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid (PubChem CID 59762714) has the molecular formula C37H28N2O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
PubChem CID59762714
Molecular FormulaC37H28N2O2
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C37H28N2O2/c1-27-13-19-32(20-14-27)39(34-23-17-29(18-24-34)26-36(38-2)37(40)41)33-21-15-28(16-22-33)25-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31/h3-26H,1H3,(H,40,41)/b36-26+
InChIKeyZABGJGFOJICNNE-LZBRRTOVSA-N
XLogP9.40
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
CID 59762718
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636409
(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 157164674
4-(N-[4-[2-(4-methylphenyl)-2-phenylethenyl]phenyl]anilino)benzaldehyde
CID 59080163
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
N-[4-(2,2-diphenylethenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[(E)-2-[2-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159829697
3-[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 123770908
1-[4-[N-(4-acetylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethanone
CID 91417911
N-[4-(2,2-diphenylethenyl)phenyl]-N,4-dimethylaniline
CID 14549602
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid (CID 59762714) is (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid?
The InChIKey is ZABGJGFOJICNNE-LZBRRTOVSA-N. The full InChI is InChI=1S/C37H28N2O2/c1-27-13-19-32(20-14-27)39(34-23-17-29(18-24-34)26-36(38-2)37(40)41)33-21-15-28(16-22-33)25-35(30-9-5-3-6-10-30)31-11-7-4-8-12-31/h3-26H,1H3,(H,40,41)/b36-26+.
What are the key properties of (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid?
(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid has a molecular weight of 532.64 g/mol, XLogP of 9.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 59762714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).