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

C19H17Cl2NO4 — CID 18803165

IUPAC6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cc(OCCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)ccc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-12-10-14(5-6-16(12)21)25-9-3-2-8-22-17-7-4-13(20)11-15(17)18(23)26-19(22)24/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyHTORVONSHKJPQM-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.43
Rot. Bonds6

About 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione

6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18803165) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
PubChem CID18803165
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cc(OCCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)ccc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-12-10-14(5-6-16(12)21)25-9-3-2-8-22-17-7-4-13(20)11-15(17)18(23)26-19(22)24/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyHTORVONSHKJPQM-UHFFFAOYSA-N
XLogP4.43
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.43
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-[2-(4-chloro-3-methylphenoxy)ethyl]-6-methyl-3,1-benzoxazine-2,4-dione
CID 18802463
6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18803137
1-butyl-6-chloro-3,1-benzoxazine-2,4-dione
CID 18803118
1-[2-(4-chloro-3-methylphenoxy)ethyl]-8-methyl-3,1-benzoxazine-2,4-dione
CID 18803337
6-bromo-1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802954
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
CID 18802292
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
6-chloro-1-(2-methylpropyl)-3,1-benzoxazine-2,4-dione
CID 18803117
6-chloro-1-(2-naphthalen-1-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 18803121
6,8-dichloro-1-[2-(4-chlorophenoxy)ethyl]-3,1-benzoxazine-2,4-dione
CID 18803871

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (CID 18803165) is 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is Cc1cc(OCCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)ccc1Cl.
What is the InChIKey of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is HTORVONSHKJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-12-10-14(5-6-16(12)21)25-9-3-2-8-22-17-7-4-13(20)11-15(17)18(23)26-19(22)24/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 394.25 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).