(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one

C17H12N4O2 — CID 15653148

IUPAC(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(-c3nn[nH]n3)cc2)COc2ccccc21
InChIInChI=1S/C17H12N4O2/c22-16-13(10-23-15-4-2-1-3-14(15)16)9-11-5-7-12(8-6-11)17-18-20-21-19-17/h1-9H,10H2,(H,18,19,20,21)/b13-9+
InChIKeyRMFJYIMLIUMUES-UKTHLTGXSA-N
MW304.31 g/mol
LogP2.53
Rot. Bonds2

About (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one

(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one (PubChem CID 15653148) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one
PubChem CID15653148
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(-c3nn[nH]n3)cc2)COc2ccccc21
InChIInChI=1S/C17H12N4O2/c22-16-13(10-23-15-4-2-1-3-14(15)16)9-11-5-7-12(8-6-11)17-18-20-21-19-17/h1-9H,10H2,(H,18,19,20,21)/b13-9+
InChIKeyRMFJYIMLIUMUES-UKTHLTGXSA-N
XLogP2.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one (CID 15653148) is (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one is O=C1/C(=C/c2ccc(-c3nn[nH]n3)cc2)COc2ccccc21.
What is the InChIKey of (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one?
The InChIKey is RMFJYIMLIUMUES-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12N4O2/c22-16-13(10-23-15-4-2-1-3-14(15)16)9-11-5-7-12(8-6-11)17-18-20-21-19-17/h1-9H,10H2,(H,18,19,20,21)/b13-9+.
What are the key properties of (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one?
(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one has a molecular weight of 304.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one is sourced from PubChem (CID 15653148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).