methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate

C22H18F3NO2 — CID 134850921

IUPACmethyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C22H18F3NO2/c1-28-21(27)13-18(17-11-10-15-6-2-3-7-16(15)12-17)14-26-20-9-5-4-8-19(20)22(23,24)25/h2-13,26H,14H2,1H3/b18-13+
InChIKeyDCWYXSVIFMSNBR-QGOAFFKASA-N
MW385.39 g/mol
LogP5.53
Rot. Bonds5

About methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate

methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 134850921) has the molecular formula C22H18F3NO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate
PubChem CID134850921
Molecular FormulaC22H18F3NO2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Namemethyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C22H18F3NO2/c1-28-21(27)13-18(17-11-10-15-6-2-3-7-16(15)12-17)14-26-20-9-5-4-8-19(20)22(23,24)25/h2-13,26H,14H2,1H3/b18-13+
InChIKeyDCWYXSVIFMSNBR-QGOAFFKASA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate (CID 134850921) is methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is DCWYXSVIFMSNBR-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18F3NO2/c1-28-21(27)13-18(17-11-10-15-6-2-3-7-16(15)12-17)14-26-20-9-5-4-8-19(20)22(23,24)25/h2-13,26H,14H2,1H3/b18-13+.
What are the key properties of methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 385.39 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-naphthalen-2-yl-4-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 134850921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).