2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one

C17H14Cl2N4O — CID 69311210

IUPAC2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(Cl)cc1Cl)c1cccc2n[nH]nc12
InChIInChI=1S/C17H14Cl2N4O/c1-23(2)9-13(11-4-3-5-15-16(11)21-22-20-15)17(24)12-7-6-10(18)8-14(12)19/h3-9H,1-2H3,(H,20,21,22)
InChIKeyFPWIEWXQJTZJBA-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.05
Rot. Bonds4

About 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one

2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 69311210) has the molecular formula C17H14Cl2N4O and a molecular weight of 361.23 g/mol. Its IUPAC name is 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID69311210
Molecular FormulaC17H14Cl2N4O
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC Name2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(Cl)cc1Cl)c1cccc2n[nH]nc12
InChIInChI=1S/C17H14Cl2N4O/c1-23(2)9-13(11-4-3-5-15-16(11)21-22-20-15)17(24)12-7-6-10(18)8-14(12)19/h3-9H,1-2H3,(H,20,21,22)
InChIKeyFPWIEWXQJTZJBA-UHFFFAOYSA-N
XLogP4.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 127255917
2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67954248
2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one
CID 70207812
(Z)-1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-(4-phenylimidazol-1-yl)prop-2-en-1-one
CID 18334953
zinc bis(2H-benzotriazole-4-carboxylate)
CID 157421102
ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
CID 137368673
5-chloro-1-[(Z)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 22142428
1-(2H-benzotriazol-4-yl)octan-1-one
CID 141420128
(2,4-dichlorophenyl)-(5-phenyl-2H-triazol-4-yl)methanone
CID 135057764
1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
CID 67435184
(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one
CID 141060807

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 69311210) is 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)C=C(C(=O)c1ccc(Cl)cc1Cl)c1cccc2n[nH]nc12.
What is the InChIKey of 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is FPWIEWXQJTZJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O/c1-23(2)9-13(11-4-3-5-15-16(11)21-22-20-15)17(24)12-7-6-10(18)8-14(12)19/h3-9H,1-2H3,(H,20,21,22).
What are the key properties of 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 361.23 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 69311210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).