N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide

C23H18ClN5O4 — CID 3722405

IUPACN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc3n2)cc1Cl
InChIInChI=1S/C23H18ClN5O4/c1-14-10-20-21(27-28(26-20)16-7-8-22(33-2)18(24)12-16)13-19(14)25-23(30)9-6-15-4-3-5-17(11-15)29(31)32/h3-13H,1-2H3,(H,25,30)
InChIKeyCRPIUQRLDOZTLD-UHFFFAOYSA-N
MW463.88 g/mol
LogP4.95
Rot. Bonds6

About N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3722405) has the molecular formula C23H18ClN5O4 and a molecular weight of 463.88 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3722405
Molecular FormulaC23H18ClN5O4
Molecular Weight463.88 g/mol
Exact Mass463.10
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc3n2)cc1Cl
InChIInChI=1S/C23H18ClN5O4/c1-14-10-20-21(27-28(26-20)16-7-8-22(33-2)18(24)12-16)13-19(14)25-23(30)9-6-15-4-3-5-17(11-15)29(31)32/h3-13H,1-2H3,(H,25,30)
InChIKeyCRPIUQRLDOZTLD-UHFFFAOYSA-N
XLogP4.95
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1277229
(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 23096627
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
CID 1275862
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 23098313

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 3722405) is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide is COc1ccc(-n2nc3cc(C)c(NC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CRPIUQRLDOZTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O4/c1-14-10-20-21(27-28(26-20)16-7-8-22(33-2)18(24)12-16)13-19(14)25-23(30)9-6-15-4-3-5-17(11-15)29(31)32/h3-13H,1-2H3,(H,25,30).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide?
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 463.88 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3722405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).