3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one

C16H13Cl2N3O4 — CID 146342469

IUPAC3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(CNc2cc(Cl)cc(Cl)c2O)ccc1-c1noc(=O)[nH]1
InChIInChI=1S/C16H13Cl2N3O4/c1-24-13-4-8(2-3-10(13)15-20-16(23)25-21-15)7-19-12-6-9(17)5-11(18)14(12)22/h2-6,19,22H,7H2,1H3,(H,20,21,23)
InChIKeyZQVMFLDJDWJYQN-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.66
Rot. Bonds5

About 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 146342469) has the molecular formula C16H13Cl2N3O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID146342469
Molecular FormulaC16H13Cl2N3O4
Molecular Weight382.20 g/mol
Exact Mass381.03
IUPAC Name3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(CNc2cc(Cl)cc(Cl)c2O)ccc1-c1noc(=O)[nH]1
InChIInChI=1S/C16H13Cl2N3O4/c1-24-13-4-8(2-3-10(13)15-20-16(23)25-21-15)7-19-12-6-9(17)5-11(18)14(12)22/h2-6,19,22H,7H2,1H3,(H,20,21,23)
InChIKeyZQVMFLDJDWJYQN-UHFFFAOYSA-N
XLogP3.66
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-methoxybenzamide
CID 135895153
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
2,4-dichloro-6-[(2,4-dimethoxyanilino)methyl]phenol
CID 29274459
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxyaniline
CID 28537972
5-[(2,5-dichloro-4-methylanilino)methyl]-2-methoxyphenol
CID 104726290
4-[(5-chloro-2-methoxyanilino)methyl]-2-ethoxyphenol
CID 28514732
3-(4-chloro-2-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136873215
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazol-3-amine
CID 75355483
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721
5-chloro-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylaniline
CID 126121919
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419097
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one (CID 146342469) is 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one is COc1cc(CNc2cc(Cl)cc(Cl)c2O)ccc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ZQVMFLDJDWJYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4/c1-24-13-4-8(2-3-10(13)15-20-16(23)25-21-15)7-19-12-6-9(17)5-11(18)14(12)22/h2-6,19,22H,7H2,1H3,(H,20,21,23).
What are the key properties of 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 382.20 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146342469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).