4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol

C28H30N2O2 — CID 145199568

IUPAC4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(O)cc2)ccc1NC1CCCCO1
InChIInChI=1S/C28H30N2O2/c1-2-25(20-8-4-3-5-9-20)28(21-11-14-24(31)15-12-21)22-13-16-26(23(18-22)19-29)30-27-10-6-7-17-32-27/h3-5,8-9,11-16,18-19,27,29-31H,2,6-7,10,17H2,1H3/b28-25+,29-19+
InChIKeyAUJUSJUJJMHNLP-VSWSWXPJSA-N
MW426.56 g/mol
LogP6.70
Rot. Bonds7

About 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol

4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 145199568) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID145199568
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(O)cc2)ccc1NC1CCCCO1
InChIInChI=1S/C28H30N2O2/c1-2-25(20-8-4-3-5-9-20)28(21-11-14-24(31)15-12-21)22-13-16-26(23(18-22)19-29)30-27-10-6-7-17-32-27/h3-5,8-9,11-16,18-19,27,29-31H,2,6-7,10,17H2,1H3/b28-25+,29-19+
InChIKeyAUJUSJUJJMHNLP-VSWSWXPJSA-N
XLogP6.70
TPSA65.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol (CID 145199568) is 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol is [H]/N=C/c1cc(/C(=C(\CC)c2ccccc2)c2ccc(O)cc2)ccc1NC1CCCCO1.
What is the InChIKey of 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is AUJUSJUJJMHNLP-VSWSWXPJSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-2-25(20-8-4-3-5-9-20)28(21-11-14-24(31)15-12-21)22-13-16-26(23(18-22)19-29)30-27-10-6-7-17-32-27/h3-5,8-9,11-16,18-19,27,29-31H,2,6-7,10,17H2,1H3/b28-25+,29-19+.
What are the key properties of 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol?
4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 426.56 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 145199568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).