1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione

C21H17NO4 — CID 4005781

IUPAC1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCOc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C21H17NO4/c23-20-17-10-3-4-11-18(17)22(21(24)26-20)13-6-14-25-19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12H,6,13-14H2
InChIKeyKWBSQKYCSHIQLQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.58
Rot. Bonds5

About 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione

1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione (PubChem CID 4005781) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
PubChem CID4005781
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCOc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C21H17NO4/c23-20-17-10-3-4-11-18(17)22(21(24)26-20)13-6-14-25-19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12H,6,13-14H2
InChIKeyKWBSQKYCSHIQLQ-UHFFFAOYSA-N
XLogP3.58
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
6-chloro-1-(2-naphthalen-1-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 18803121
1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18802292
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
1-(2-propan-2-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 19099459
1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802468
6-bromo-1-[4-(2,3-dichlorophenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802965
1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione
CID 11586859
1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione
CID 11687680
2-(2-bromophenyl)-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879150
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione (CID 4005781) is 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione is O=c1oc(=O)n(CCCOc2cccc3ccccc23)c2ccccc12.
What is the InChIKey of 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is KWBSQKYCSHIQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-20-17-10-3-4-11-18(17)22(21(24)26-20)13-6-14-25-19-12-5-8-15-7-1-2-9-16(15)19/h1-5,7-12H,6,13-14H2.
What are the key properties of 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione?
1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 347.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 4005781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).