3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one

C18H21NO3 — CID 11289564

IUPAC3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one
SMILESC=CCCN1Cc2ccccc2OC(=O)C1(CC=C)C(C)=O
InChIInChI=1S/C18H21NO3/c1-4-6-12-19-13-15-9-7-8-10-16(15)22-17(21)18(19,11-5-2)14(3)20/h4-5,7-10H,1-2,6,11-13H2,3H3
InChIKeyLHQXESDGBHSARL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.89
Rot. Bonds6

About 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one

3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one (PubChem CID 11289564) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one.

Molecular Properties

Compound Name3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one
PubChem CID11289564
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one
SMILESC=CCCN1Cc2ccccc2OC(=O)C1(CC=C)C(C)=O
InChIInChI=1S/C18H21NO3/c1-4-6-12-19-13-15-9-7-8-10-16(15)22-17(21)18(19,11-5-2)14(3)20/h4-5,7-10H,1-2,6,11-13H2,3H3
InChIKeyLHQXESDGBHSARL-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 11064693
3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 85385795
11-methyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 102106575
3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one
CID 135071035
2-hydroperoxy-2-prop-2-enyl-3,4-dihydrochromene
CID 11521300
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
4-(2,4-dihydro-1,3-benzoxazin-3-yl)butyl prop-2-enoate
CID 139929905
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901
3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromene-2,4-dione
CID 101243052
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
CID 45180628
3H-1-benzofuran-2-one;2-(2-hydroxyphenyl)acetic acid
CID 159563483
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one?
The IUPAC name of 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one (CID 11289564) is 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one.
What is the SMILES notation for 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one?
The canonical SMILES for 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one is C=CCCN1Cc2ccccc2OC(=O)C1(CC=C)C(C)=O.
What is the InChIKey of 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one?
The InChIKey is LHQXESDGBHSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-6-12-19-13-15-9-7-8-10-16(15)22-17(21)18(19,11-5-2)14(3)20/h4-5,7-10H,1-2,6,11-13H2,3H3.
What are the key properties of 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one?
3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one has a molecular weight of 299.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-but-3-enyl-3-prop-2-enyl-5H-1,4-benzoxazepin-2-one is sourced from PubChem (CID 11289564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).