(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid

C32H20N2O2 — CID 139256339

IUPAC(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1cccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O
InChIInChI=1S/C32H20N2O2/c33-20-25(32(35)36)18-21-6-4-11-27(19-21)34(26-9-2-1-3-10-26)29-17-15-24-13-12-22-7-5-8-23-14-16-28(29)31(24)30(22)23/h1-19H,(H,35,36)/b25-18+
InChIKeyOBOFVGNMFIBGHK-XIEYBQDHSA-N
MW464.52 g/mol
LogP8.05
Rot. Bonds5

About (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid

(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid (PubChem CID 139256339) has the molecular formula C32H20N2O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
PubChem CID139256339
Molecular FormulaC32H20N2O2
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Name(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1cccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O
InChIInChI=1S/C32H20N2O2/c33-20-25(32(35)36)18-21-6-4-11-27(19-21)34(26-9-2-1-3-10-26)29-17-15-24-13-12-22-7-5-8-23-14-16-28(29)31(24)30(22)23/h1-19H,(H,35,36)/b25-18+
InChIKeyOBOFVGNMFIBGHK-XIEYBQDHSA-N
XLogP8.05
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 58.05
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 59449275
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
N-(4-nitrophenyl)-N-phenylpyren-1-amine
CID 139261293
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
CID 72534390
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid (CID 139256339) is (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid is N#C/C(=C\c1cccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
The InChIKey is OBOFVGNMFIBGHK-XIEYBQDHSA-N. The full InChI is InChI=1S/C32H20N2O2/c33-20-25(32(35)36)18-21-6-4-11-27(19-21)34(26-9-2-1-3-10-26)29-17-15-24-13-12-22-7-5-8-23-14-16-28(29)31(24)30(22)23/h1-19H,(H,35,36)/b25-18+.
What are the key properties of (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid has a molecular weight of 464.52 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 139256339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).