(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide

C26H18ClN5O3 — CID 23098313

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
SMILESCc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H18ClN5O3/c1-16-13-22-23(30-31(29-22)24-8-4-6-18-5-2-3-7-19(18)24)15-21(16)28-26(33)12-10-17-9-11-20(27)25(14-17)32(34)35/h2-15H,1H3,(H,28,33)/b12-10+
InChIKeyMFVNTHSCFJNLHU-ZRDIBKRKSA-N
MW483.92 g/mol
LogP6.10
Rot. Bonds5

About (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide (PubChem CID 23098313) has the molecular formula C26H18ClN5O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
PubChem CID23098313
Molecular FormulaC26H18ClN5O3
Molecular Weight483.92 g/mol
Exact Mass483.11
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
SMILESCc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H18ClN5O3/c1-16-13-22-23(30-31(29-22)24-8-4-6-18-5-2-3-7-19(18)24)15-21(16)28-26(33)12-10-17-9-11-20(27)25(14-17)32(34)35/h2-15H,1H3,(H,28,33)/b12-10+
InChIKeyMFVNTHSCFJNLHU-ZRDIBKRKSA-N
XLogP6.10
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 2067775
(E)-N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 2269177
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
(E)-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-phenylprop-2-enamide
CID 1275862
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2-(4-nitrophenoxy)acetamide
CID 1291742
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 2913021
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3722405
(E)-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 2283813
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 2295909
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide (CID 23098313) is (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide is Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
The InChIKey is MFVNTHSCFJNLHU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H18ClN5O3/c1-16-13-22-23(30-31(29-22)24-8-4-6-18-5-2-3-7-19(18)24)15-21(16)28-26(33)12-10-17-9-11-20(27)25(14-17)32(34)35/h2-15H,1H3,(H,28,33)/b12-10+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide has a molecular weight of 483.92 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide is sourced from PubChem (CID 23098313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).