N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C23H22F3NO3 — CID 67038983

IUPACN-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)Nc1cccc2c1C(O)CCC2
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)16-9-10-17-15(6-3-11-30-20(17)13-16)12-21(29)27-18-7-1-4-14-5-2-8-19(28)22(14)18/h1,4,7,9-10,12-13,19,28H,2-3,5-6,8,11H2,(H,27,29)
InChIKeySHPDCFBGNAWKNS-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.27
Rot. Bonds2

About N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 67038983) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

Compound NameN-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
PubChem CID67038983
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC NameN-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
SMILESO=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)Nc1cccc2c1C(O)CCC2
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)16-9-10-17-15(6-3-11-30-20(17)13-16)12-21(29)27-18-7-1-4-14-5-2-8-19(28)22(14)18/h1,4,7,9-10,12-13,19,28H,2-3,5-6,8,11H2,(H,27,29)
InChIKeySHPDCFBGNAWKNS-UHFFFAOYSA-N
XLogP5.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The IUPAC name of N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 67038983) is N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.
What is the SMILES notation for N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The canonical SMILES for N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(C=C1CCCOc2cc(C(F)(F)F)ccc21)Nc1cccc2c1C(O)CCC2.
What is the InChIKey of N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
The InChIKey is SHPDCFBGNAWKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)16-9-10-17-15(6-3-11-30-20(17)13-16)12-21(29)27-18-7-1-4-14-5-2-8-19(28)22(14)18/h1,4,7,9-10,12-13,19,28H,2-3,5-6,8,11H2,(H,27,29).
What are the key properties of N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?
N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 417.43 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 67038983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).