(E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid

C32H20N2O2 — CID 139256338

IUPAC(E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1)C(=O)O
InChIInChI=1S/C32H20N2O2/c33-20-25(32(35)36)19-21-9-15-27(16-10-21)34(26-7-2-1-3-8-26)29-18-14-24-12-11-22-5-4-6-23-13-17-28(29)31(24)30(22)23/h1-19H,(H,35,36)/b25-19+
InChIKeyJIBKMZCPRCIXMF-NCELDCMTSA-N
MW464.52 g/mol
LogP8.05
Rot. Bonds5

About (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid (PubChem CID 139256338) has the molecular formula C32H20N2O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
PubChem CID139256338
Molecular FormulaC32H20N2O2
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Name(E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1)C(=O)O
InChIInChI=1S/C32H20N2O2/c33-20-25(32(35)36)19-21-9-15-27(16-10-21)34(26-7-2-1-3-8-26)29-18-14-24-12-11-22-5-4-6-23-13-17-28(29)31(24)30(22)23/h1-19H,(H,35,36)/b25-19+
InChIKeyJIBKMZCPRCIXMF-NCELDCMTSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid (CID 139256338) is (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid is N#C/C(=C\c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
The InChIKey is JIBKMZCPRCIXMF-NCELDCMTSA-N. The full InChI is InChI=1S/C32H20N2O2/c33-20-25(32(35)36)19-21-9-15-27(16-10-21)34(26-7-2-1-3-8-26)29-18-14-24-12-11-22-5-4-6-23-13-17-28(29)31(24)30(22)23/h1-19H,(H,35,36)/b25-19+.
What are the key properties of (E)-2-cyano-3-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(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-[4-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 139256338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).