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

C68H46N4O6 — CID 123648564

IUPAC3-[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
SMILES[C-]#[N+]/C(=C\c1ccc(N(c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccc(C=C(C#N)C(=O)O)cc4)c4ccc(Oc5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C68H46N4O6/c1-70-66(68(75)76)45-48-14-26-57(27-15-48)72(61-34-42-65(43-35-61)78-63-38-22-54(23-39-63)50-10-6-3-7-11-50)59-30-18-52(19-31-59)51-16-28-58(29-17-51)71(56-24-12-47(13-25-56)44-55(46-69)67(73)74)60-32-40-64(41-33-60)77-62-36-20-53(21-37-62)49-8-4-2-5-9-49/h2-45H,(H,73,74)(H,75,76)/b55-44?,66-45-
InChIKeyOBUFRXWMWGZPNH-KAHKUTOQSA-N
MW1015.14 g/mol
LogP17.55
Rot. Bonds17

About 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

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 (PubChem CID 123648564) has the molecular formula C68H46N4O6 and a molecular weight of 1015.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123648564
Molecular FormulaC68H46N4O6
Molecular Weight1015.14 g/mol
Exact Mass1014.34
IUPAC Name3-[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
SMILES[C-]#[N+]/C(=C\c1ccc(N(c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccc(C=C(C#N)C(=O)O)cc4)c4ccc(Oc5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C68H46N4O6/c1-70-66(68(75)76)45-48-14-26-57(27-15-48)72(61-34-42-65(43-35-61)78-63-38-22-54(23-39-63)50-10-6-3-7-11-50)59-30-18-52(19-31-59)51-16-28-58(29-17-51)71(56-24-12-47(13-25-56)44-55(46-69)67(73)74)60-32-40-64(41-33-60)77-62-36-20-53(21-37-62)49-8-4-2-5-9-49/h2-45H,(H,73,74)(H,75,76)/b55-44?,66-45-
InChIKeyOBUFRXWMWGZPNH-KAHKUTOQSA-N
XLogP17.55
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.14
LogP ≤ 517.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 59765904
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(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
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid
CID 59685474
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
(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)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(=C\c1ccc(N(c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccc(C=C(C#N)C(=O)O)cc4)c4ccc(Oc5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is OBUFRXWMWGZPNH-KAHKUTOQSA-N. The full InChI is InChI=1S/C68H46N4O6/c1-70-66(68(75)76)45-48-14-26-57(27-15-48)72(61-34-42-65(43-35-61)78-63-38-22-54(23-39-63)50-10-6-3-7-11-50)59-30-18-52(19-31-59)51-16-28-58(29-17-51)71(56-24-12-47(13-25-56)44-55(46-69)67(73)74)60-32-40-64(41-33-60)77-62-36-20-53(21-37-62)49-8-4-2-5-9-49/h2-45H,(H,73,74)(H,75,76)/b55-44?,66-45-.
What are the key properties of 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?
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 has a molecular weight of 1015.14 g/mol, XLogP of 17.55, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123648564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).