(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

C22H17FN4O2 — CID 1369419

IUPAC(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C22H17FN4O2/c1-29-19-10-2-15(3-11-19)4-13-22(28)24-17-7-12-20-21(14-17)26-27(25-20)18-8-5-16(23)6-9-18/h2-14H,1H3,(H,24,28)/b13-4+
InChIKeyPNKZDTZHOLYZPO-YIXHJXPBSA-N
MW388.40 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1369419) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID1369419
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C22H17FN4O2/c1-29-19-10-2-15(3-11-19)4-13-22(28)24-17-7-12-20-21(14-17)26-27(25-20)18-8-5-16(23)6-9-18/h2-14H,1H3,(H,24,28)/b13-4+
InChIKeyPNKZDTZHOLYZPO-YIXHJXPBSA-N
XLogP4.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.22
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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Related Compounds

(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17219787
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
(E)-3-(furan-2-yl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 2298596
(E)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1370083
(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17219741
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
(E)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17220501
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
(E)-3-(4-methoxyphenyl)-N-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 886765
(E)-N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7770255
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 1369419) is (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1.
What is the InChIKey of (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is PNKZDTZHOLYZPO-YIXHJXPBSA-N. The full InChI is InChI=1S/C22H17FN4O2/c1-29-19-10-2-15(3-11-19)4-13-22(28)24-17-7-12-20-21(14-17)26-27(25-20)18-8-5-16(23)6-9-18/h2-14H,1H3,(H,24,28)/b13-4+.
What are the key properties of (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 388.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1369419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).