(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

C50H36N4O6S — CID 153315232

IUPAC(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
SMILES[C-]#[N+]/C(=C\c1ccc(N(c2ccc(/C=C(\C#N)C(=O)O)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)cc2)cc1)C(=O)O
InChIInChI=1S/C50H36N4O6S/c1-52-46(50(57)58)31-34-6-14-39(15-7-34)53(38-12-4-33(5-13-38)30-37(32-51)49(55)56)40-16-8-35(9-17-40)47-28-29-48(61-47)36-10-18-41(19-11-36)54(42-20-24-44(59-2)25-21-42)43-22-26-45(60-3)27-23-43/h4-31H,2-3H3,(H,55,56)(H,57,58)/b37-30+,46-31-
InChIKeyXNUGNGCAYYGGKV-RGGGUDJMSA-N
MW820.93 g/mol
LogP12.38
Rot. Bonds14

About (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

(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 (PubChem CID 153315232) has the molecular formula C50H36N4O6S and a molecular weight of 820.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153315232
Molecular FormulaC50H36N4O6S
Molecular Weight820.93 g/mol
Exact Mass820.24
IUPAC Name(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
SMILES[C-]#[N+]/C(=C\c1ccc(N(c2ccc(/C=C(\C#N)C(=O)O)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)cc2)cc1)C(=O)O
InChIInChI=1S/C50H36N4O6S/c1-52-46(50(57)58)31-34-6-14-39(15-7-34)53(38-12-4-33(5-13-38)30-37(32-51)49(55)56)40-16-8-35(9-17-40)47-28-29-48(61-47)36-10-18-41(19-11-36)54(42-20-24-44(59-2)25-21-42)43-22-26-45(60-3)27-23-43/h4-31H,2-3H3,(H,55,56)(H,57,58)/b37-30+,46-31-
InChIKeyXNUGNGCAYYGGKV-RGGGUDJMSA-N
XLogP12.38
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.93
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(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-[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)-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
(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)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102288220
2-[[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 137477240
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
CID 177385362
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(=C\c1ccc(N(c2ccc(/C=C(\C#N)C(=O)O)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)s3)cc2)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is XNUGNGCAYYGGKV-RGGGUDJMSA-N. The full InChI is InChI=1S/C50H36N4O6S/c1-52-46(50(57)58)31-34-6-14-39(15-7-34)53(38-12-4-33(5-13-38)30-37(32-51)49(55)56)40-16-8-35(9-17-40)47-28-29-48(61-47)36-10-18-41(19-11-36)54(42-20-24-44(59-2)25-21-42)43-22-26-45(60-3)27-23-43/h4-31H,2-3H3,(H,55,56)(H,57,58)/b37-30+,46-31-.
What are the key properties of (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?
(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 has a molecular weight of 820.93 g/mol, XLogP of 12.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153315232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).