2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone

C19H18N2O2 — CID 10733458

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone
SMILES[H]/N=c1\oc2c(n1CC(=O)c1ccc3ccccc3c1)CCCC2
InChIInChI=1S/C19H18N2O2/c20-19-21(16-7-3-4-8-18(16)23-19)12-17(22)15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-11,20H,3-4,7-8,12H2/b20-19-
InChIKeyTWRFUJDJTBMLGH-VXPUYCOJSA-N
MW306.36 g/mol
LogP3.48
Rot. Bonds3

About 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone (PubChem CID 10733458) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone
PubChem CID10733458
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone
SMILES[H]/N=c1\oc2c(n1CC(=O)c1ccc3ccccc3c1)CCCC2
InChIInChI=1S/C19H18N2O2/c20-19-21(16-7-3-4-8-18(16)23-19)12-17(22)15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-11,20H,3-4,7-8,12H2/b20-19-
InChIKeyTWRFUJDJTBMLGH-VXPUYCOJSA-N
XLogP3.48
TPSA58.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone (CID 10733458) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone is [H]/N=c1\oc2c(n1CC(=O)c1ccc3ccccc3c1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone?
The InChIKey is TWRFUJDJTBMLGH-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O2/c20-19-21(16-7-3-4-8-18(16)23-19)12-17(22)15-10-9-13-5-1-2-6-14(13)11-15/h1-2,5-6,9-11,20H,3-4,7-8,12H2/b20-19-.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone has a molecular weight of 306.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-yl)-1-naphthalen-2-ylethanone is sourced from PubChem (CID 10733458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).