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

C19H19NO4 — CID 18802300

IUPAC1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(OCCCCn2c(=O)oc(=O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4/c1-14-8-10-15(11-9-14)23-13-5-4-12-20-17-7-3-2-6-16(17)18(21)24-19(20)22/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyICYRXFTXCUERCH-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.12
Rot. Bonds6

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

1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18802300) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
PubChem CID18802300
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(OCCCCn2c(=O)oc(=O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4/c1-14-8-10-15(11-9-14)23-13-5-4-12-20-17-7-3-2-6-16(17)18(21)24-19(20)22/h2-3,6-11H,4-5,12-13H2,1H3
InChIKeyICYRXFTXCUERCH-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-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
1-[4-(2,3-dimethylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802307
4-methyl-1-[4-(4-methylphenoxy)butyl]quinolin-2-one
CID 39768022
1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
CID 4005781
6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802954
1-(2-propan-2-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 19099459
6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18803165
1-[3-(4-methylphenoxy)propyl]-3-nitrosoindol-2-ol
CID 135575003
1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18802292
3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
CID 46573434
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-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (CID 18802300) is 1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is Cc1ccc(OCCCCn2c(=O)oc(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is ICYRXFTXCUERCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14-8-10-15(11-9-14)23-13-5-4-12-20-17-7-3-2-6-16(17)18(21)24-19(20)22/h2-3,6-11H,4-5,12-13H2,1H3.
What are the key properties of 1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
1-[4-(4-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-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).