4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile

C27H18N2O2 — CID 10597232

IUPAC4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C27H18N2O2/c28-18-21-10-15-27(31)24(17-21)26(30)14-9-20-5-3-4-19(16-20)8-12-23-13-11-22-6-1-2-7-25(22)29-23/h1-17,31H/b12-8+,14-9+
InChIKeyRHGRRGBOSFJRBE-MXOVAJDFSA-N
MW402.45 g/mol
LogP5.88
Rot. Bonds5

About 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile

4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile (PubChem CID 10597232) has the molecular formula C27H18N2O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile
PubChem CID10597232
Molecular FormulaC27H18N2O2
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Name4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C27H18N2O2/c28-18-21-10-15-27(31)24(17-21)26(30)14-9-20-5-3-4-19(16-20)8-12-23-13-11-22-6-1-2-7-25(22)29-23/h1-17,31H/b12-8+,14-9+
InChIKeyRHGRRGBOSFJRBE-MXOVAJDFSA-N
XLogP5.88
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile (CID 10597232) is 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile is N#Cc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile?
The InChIKey is RHGRRGBOSFJRBE-MXOVAJDFSA-N. The full InChI is InChI=1S/C27H18N2O2/c28-18-21-10-15-27(31)24(17-21)26(30)14-9-20-5-3-4-19(16-20)8-12-23-13-11-22-6-1-2-7-25(22)29-23/h1-17,31H/b12-8+,14-9+.
What are the key properties of 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile?
4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile has a molecular weight of 402.45 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 10597232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).