N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C20H18F3NO3 — CID 67039353

IUPACN-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCOc1cccc(NC(=O)C=C2CCCOc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C20H18F3NO3/c1-26-16-6-2-5-15(12-16)24-19(25)10-13-4-3-9-27-18-11-14(20(21,22)23)7-8-17(13)18/h2,5-8,10-12H,3-4,9H2,1H3,(H,24,25)
InChIKeyFEMWHGOJYOFSED-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.91
Rot. Bonds3

About N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 67039353) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID67039353
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC NameN-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESCOc1cccc(NC(=O)C=C2CCCOc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C20H18F3NO3/c1-26-16-6-2-5-15(12-16)24-19(25)10-13-4-3-9-27-18-11-14(20(21,22)23)7-8-17(13)18/h2,5-8,10-12H,3-4,9H2,1H3,(H,24,25)
InChIKeyFEMWHGOJYOFSED-UHFFFAOYSA-N
XLogP4.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.91
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 N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 67039353) is N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is COc1cccc(NC(=O)C=C2CCCOc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is FEMWHGOJYOFSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-26-16-6-2-5-15(12-16)24-19(25)10-13-4-3-9-27-18-11-14(20(21,22)23)7-8-17(13)18/h2,5-8,10-12H,3-4,9H2,1H3,(H,24,25).
What are the key properties of N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 377.36 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 67039353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).