(E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid

C24H20N4O2 — CID 66802787

IUPAC(E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2nnnn2c1)c1ccccc1
InChIInChI=1S/C24H20N4O2/c1-2-21(18-6-4-3-5-7-18)24(20-13-14-22-25-26-27-28(22)16-20)19-11-8-17(9-12-19)10-15-23(29)30/h3-16H,2H2,1H3,(H,29,30)/b15-10+,24-21+
InChIKeyVTKCYVDDQNEHNC-UKFCVPMUSA-N
MW396.45 g/mol
LogP4.59
Rot. Bonds6

About (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802787) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802787
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2nnnn2c1)c1ccccc1
InChIInChI=1S/C24H20N4O2/c1-2-21(18-6-4-3-5-7-18)24(20-13-14-22-25-26-27-28(22)16-20)19-11-8-17(9-12-19)10-15-23(29)30/h3-16H,2H2,1H3,(H,29,30)/b15-10+,24-21+
InChIKeyVTKCYVDDQNEHNC-UKFCVPMUSA-N
XLogP4.59
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802787) is (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2nnnn2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is VTKCYVDDQNEHNC-UKFCVPMUSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-2-21(18-6-4-3-5-7-18)24(20-13-14-22-25-26-27-28(22)16-20)19-11-8-17(9-12-19)10-15-23(29)30/h3-16H,2H2,1H3,(H,29,30)/b15-10+,24-21+.
What are the key properties of (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 396.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-phenyl-1-(tetrazolo[1,5-a]pyridin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).