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

C50H33N3O4 — CID 123588310

IUPAC2-cyano-3-[4-[6-[4-(2-cyano-2-formyloxyethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]naphthalen-2-yl]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(N(c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2ccc3cc(-c4ccc(C=C(C#N)C(=O)O)cc4)ccc3c2)cc1)OC=O
InChIInChI=1S/C50H33N3O4/c51-32-44(50(55)56)27-35-11-17-38(18-12-35)41-19-20-43-31-47(26-21-42(43)30-41)53(45-22-13-36(14-23-45)28-48(33-52)57-34-54)46-24-15-37(16-25-46)29-49(39-7-3-1-4-8-39)40-9-5-2-6-10-40/h1-31,34H,(H,55,56)
InChIKeyABYARJASAPZKDP-UHFFFAOYSA-N
MW739.83 g/mol
LogP11.59
Rot. Bonds12

About 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

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 (PubChem CID 123588310) has the molecular formula C50H33N3O4 and a molecular weight of 739.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyano-3-[4-[6-[4-(2-cyano-2-formyloxyethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]naphthalen-2-yl]phenyl]prop-2-enoic acid
PubChem CID123588310
Molecular FormulaC50H33N3O4
Molecular Weight739.83 g/mol
Exact Mass739.25
IUPAC Name2-cyano-3-[4-[6-[4-(2-cyano-2-formyloxyethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]naphthalen-2-yl]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(N(c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2ccc3cc(-c4ccc(C=C(C#N)C(=O)O)cc4)ccc3c2)cc1)OC=O
InChIInChI=1S/C50H33N3O4/c51-32-44(50(55)56)27-35-11-17-38(18-12-35)41-19-20-43-31-47(26-21-42(43)30-41)53(45-22-13-36(14-23-45)28-48(33-52)57-34-54)46-24-15-37(16-25-46)29-49(39-7-3-1-4-8-39)40-9-5-2-6-10-40/h1-31,34H,(H,55,56)
InChIKeyABYARJASAPZKDP-UHFFFAOYSA-N
XLogP11.59
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid
CID 173467144
(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
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
(Z)-2-(4-naphthalen-2-ylphenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 102262269
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 158274558
3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 72579962
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
2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123460665
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
9,10-dinaphthalen-2-ylanthracene;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 158619878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(=Cc1ccc(N(c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2ccc3cc(-c4ccc(C=C(C#N)C(=O)O)cc4)ccc3c2)cc1)OC=O.
What is the InChIKey of 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?
The InChIKey is ABYARJASAPZKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O4/c51-32-44(50(55)56)27-35-11-17-38(18-12-35)41-19-20-43-31-47(26-21-42(43)30-41)53(45-22-13-36(14-23-45)28-48(33-52)57-34-54)46-24-15-37(16-25-46)29-49(39-7-3-1-4-8-39)40-9-5-2-6-10-40/h1-31,34H,(H,55,56).
What are the key properties of 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?
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 has a molecular weight of 739.83 g/mol, XLogP of 11.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123588310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).