1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione

C19H19NO4 — CID 18802299

IUPAC1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCCCn2c(=O)oc(=O)c3ccccc32)c1
InChIInChI=1S/C19H19NO4/c1-14-7-6-8-15(13-14)23-12-5-4-11-20-17-10-3-2-9-16(17)18(21)24-19(20)22/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyAVZRKDOYAMZHJS-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.12
Rot. Bonds6

About 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione

1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18802299) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
PubChem CID18802299
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCCCn2c(=O)oc(=O)c3ccccc32)c1
InChIInChI=1S/C19H19NO4/c1-14-7-6-8-15(13-14)23-12-5-4-11-20-17-10-3-2-9-16(17)18(21)24-19(20)22/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyAVZRKDOYAMZHJS-UHFFFAOYSA-N
XLogP3.12
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.12
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-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802954
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18803591
1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
CID 4005781
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18802292
ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate
CID 91559387
8-chloro-1-(4-naphthalen-2-yloxybutyl)-3,1-benzoxazine-2,4-dione
CID 18803635
1-(2-propan-2-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 19099459
1-[4-(2,6-dimethylphenoxy)butyl]-8-methyl-3,1-benzoxazine-2,4-dione
CID 18803377
1-[3-(2,5-dimethylphenoxy)propyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802468

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (CID 18802299) is 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is Cc1cccc(OCCCCn2c(=O)oc(=O)c3ccccc32)c1.
What is the InChIKey of 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is AVZRKDOYAMZHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14-7-6-8-15(13-14)23-12-5-4-11-20-17-10-3-2-9-16(17)18(21)24-19(20)22/h2-3,6-10,13H,4-5,11-12H2,1H3.
What are the key properties of 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 325.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).