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

C22H17ClN4O2 — CID 17219787

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C22H17ClN4O2/c1-29-19-10-8-18(9-11-19)27-25-20-12-7-17(14-21(20)26-27)24-22(28)13-4-15-2-5-16(23)6-3-15/h2-14H,1H3,(H,24,28)/b13-4+
InChIKeyMHDASCWOCLALJB-YIXHJXPBSA-N
MW404.86 g/mol
LogP4.73
Rot. Bonds5

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

(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide (PubChem CID 17219787) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
PubChem CID17219787
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C22H17ClN4O2/c1-29-19-10-8-18(9-11-19)27-25-20-12-7-17(14-21(20)26-27)24-22(28)13-4-15-2-5-16(23)6-3-15/h2-14H,1H3,(H,24,28)/b13-4+
InChIKeyMHDASCWOCLALJB-YIXHJXPBSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.73
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)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1369419
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
(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-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
2-(4-chlorophenoxy)-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 30308365
(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
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
(2R)-2-(2,4-dichlorophenoxy)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
CID 29093832

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide (CID 17219787) is (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide is COc1ccc(-n2nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
The InChIKey is MHDASCWOCLALJB-YIXHJXPBSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-29-19-10-8-18(9-11-19)27-25-20-12-7-17(14-21(20)26-27)24-22(28)13-4-15-2-5-16(23)6-3-15/h2-14H,1H3,(H,24,28)/b13-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide has a molecular weight of 404.86 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide is sourced from PubChem (CID 17219787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).