(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide

C27H20Cl2N4O2 — CID 2067775

IUPAC(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C
InChIInChI=1S/C27H20Cl2N4O2/c1-16-12-23-24(32-33(31-23)25-9-5-7-17-6-3-4-8-20(17)25)15-22(16)30-26(34)11-10-18-13-19(28)14-21(29)27(18)35-2/h3-15H,1-2H3,(H,30,34)/b11-10+
InChIKeyXHQLKUMSRJYMOR-ZHACJKMWSA-N
MW503.39 g/mol
LogP6.85
Rot. Bonds5

About (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide (PubChem CID 2067775) has the molecular formula C27H20Cl2N4O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
PubChem CID2067775
Molecular FormulaC27H20Cl2N4O2
Molecular Weight503.39 g/mol
Exact Mass502.10
IUPAC Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C
InChIInChI=1S/C27H20Cl2N4O2/c1-16-12-23-24(32-33(31-23)25-9-5-7-17-6-3-4-8-20(17)25)15-22(16)30-26(34)11-10-18-13-19(28)14-21(29)27(18)35-2/h3-15H,1-2H3,(H,30,34)/b11-10+
InChIKeyXHQLKUMSRJYMOR-ZHACJKMWSA-N
XLogP6.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 56.85
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-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
CID 1395089
(E)-3-(4-chloro-3-nitrophenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 23098313
5-chloro-2-methoxy-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 22781544
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404
3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 3543434
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 4203326
4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 23096867
2-(4-chlorophenyl)sulfanyl-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 23095277
3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 5234591
3-(3,5-dichloro-2-methoxyphenyl)-N-(1,2-dihydroacenaphthylen-5-yl)prop-2-enamide
CID 3922854
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide (CID 2067775) is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3cccc4ccccc34)nc2cc1C.
What is the InChIKey of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
The InChIKey is XHQLKUMSRJYMOR-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H20Cl2N4O2/c1-16-12-23-24(32-33(31-23)25-9-5-7-17-6-3-4-8-20(17)25)15-22(16)30-26(34)11-10-18-13-19(28)14-21(29)27(18)35-2/h3-15H,1-2H3,(H,30,34)/b11-10+.
What are the key properties of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide?
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide has a molecular weight of 503.39 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide is sourced from PubChem (CID 2067775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).