N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide

C14H17NO4 — CID 110477356

IUPACN-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1CCOc2ccccc2C1O
InChIInChI=1S/C14H17NO4/c1-9(16)8-13(17)15-11-6-7-19-12-5-3-2-4-10(12)14(11)18/h2-5,11,14,18H,6-8H2,1H3,(H,15,17)
InChIKeyYGZLVKWWPYAJEV-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.97
Rot. Bonds3

About N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide

N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide (PubChem CID 110477356) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide
PubChem CID110477356
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC NameN-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1CCOc2ccccc2C1O
InChIInChI=1S/C14H17NO4/c1-9(16)8-13(17)15-11-6-7-19-12-5-3-2-4-10(12)14(11)18/h2-5,11,14,18H,6-8H2,1H3,(H,15,17)
InChIKeyYGZLVKWWPYAJEV-UHFFFAOYSA-N
XLogP0.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
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3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
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N-[4-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)phenyl]acetamide
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5-(3,4-dihydro-2H-chromen-4-ylamino)-5-oxopentanoic acid
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4-chloro-N-(3,4-dihydro-2H-chromen-4-yl)butanamide
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N-(3,4-dihydro-2H-chromen-4-yl)-2-naphthalen-1-ylacetamide
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ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide?
The IUPAC name of N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide (CID 110477356) is N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide.
What is the SMILES notation for N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide?
The canonical SMILES for N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide is CC(=O)CC(=O)NC1CCOc2ccccc2C1O.
What is the InChIKey of N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide?
The InChIKey is YGZLVKWWPYAJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(16)8-13(17)15-11-6-7-19-12-5-3-2-4-10(12)14(11)18/h2-5,11,14,18H,6-8H2,1H3,(H,15,17).
What are the key properties of N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide?
N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide has a molecular weight of 263.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide is sourced from PubChem (CID 110477356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).