(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid

C30H20Br2N2O2 — CID 102261433

IUPAC(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C/c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H20Br2N2O2/c31-25-9-15-28(16-10-25)34(29-17-11-26(32)12-18-29)27-13-7-22(8-14-27)2-1-21-3-5-23(6-4-21)19-24(20-33)30(35)36/h1-19H,(H,35,36)/b2-1+,24-19+
InChIKeyNTNXLAPGYNJDGH-ZOTMHGRVSA-N
MW600.31 g/mol
LogP8.84
Rot. Bonds7

About (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 102261433) has the molecular formula C30H20Br2N2O2 and a molecular weight of 600.31 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID102261433
Molecular FormulaC30H20Br2N2O2
Molecular Weight600.31 g/mol
Exact Mass597.99
IUPAC Name(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(/C=C/c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H20Br2N2O2/c31-25-9-15-28(16-10-25)34(29-17-11-26(32)12-18-29)27-13-7-22(8-14-27)2-1-21-3-5-23(6-4-21)19-24(20-33)30(35)36/h1-19H,(H,35,36)/b2-1+,24-19+
InChIKeyNTNXLAPGYNJDGH-ZOTMHGRVSA-N
XLogP8.84
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.31
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 59449275
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 177431049
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349811
3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 78145372
(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 72702372
(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
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid (CID 102261433) is (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccc(/C=C/c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is NTNXLAPGYNJDGH-ZOTMHGRVSA-N. The full InChI is InChI=1S/C30H20Br2N2O2/c31-25-9-15-28(16-10-25)34(29-17-11-26(32)12-18-29)27-13-7-22(8-14-27)2-1-21-3-5-23(6-4-21)19-24(20-33)30(35)36/h1-19H,(H,35,36)/b2-1+,24-19+.
What are the key properties of (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 600.31 g/mol, XLogP of 8.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102261433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).