(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide

C21H16ClN5O2 — CID 34924352

IUPAC(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)c2nn[nH]n2)cc1
InChIInChI=1S/C21H16ClN5O2/c1-13-6-8-14(9-7-13)23-21(28)17(20-24-26-27-25-20)12-15-10-11-19(29-15)16-4-2-3-5-18(16)22/h2-12H,1H3,(H,23,28)(H,24,25,26,27)/b17-12+
InChIKeyHETTWHNKEQXRSK-SFQUDFHCSA-N
MW405.85 g/mol
LogP4.60
Rot. Bonds5

About (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide

(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide (PubChem CID 34924352) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide
PubChem CID34924352
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)c2nn[nH]n2)cc1
InChIInChI=1S/C21H16ClN5O2/c1-13-6-8-14(9-7-13)23-21(28)17(20-24-26-27-25-20)12-15-10-11-19(29-15)16-4-2-3-5-18(16)22/h2-12H,1H3,(H,23,28)(H,24,25,26,27)/b17-12+
InChIKeyHETTWHNKEQXRSK-SFQUDFHCSA-N
XLogP4.60
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.60
H-Bond Donors ≤ 52
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 (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide (CID 34924352) is (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide is Cc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)c2nn[nH]n2)cc1.
What is the InChIKey of (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide?
The InChIKey is HETTWHNKEQXRSK-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c1-13-6-8-14(9-7-13)23-21(28)17(20-24-26-27-25-20)12-15-10-11-19(29-15)16-4-2-3-5-18(16)22/h2-12H,1H3,(H,23,28)(H,24,25,26,27)/b17-12+.
What are the key properties of (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide?
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide has a molecular weight of 405.85 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(4-methylphenyl)-2-(2H-tetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 34924352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).