[5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite

C16H15Cl2F2N3O5 — CID 70077910

IUPAC[5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite
SMILESCCCNc1c(OC(F)F)ccc(C(=O)Nc2c(OCl)cncc2OCl)c1O
InChIInChI=1S/C16H15Cl2F2N3O5/c1-2-5-22-13-9(26-16(19)20)4-3-8(14(13)24)15(25)23-12-10(27-17)6-21-7-11(12)28-18/h3-4,6-7,16,22,24H,2,5H2,1H3,(H,21,23,25)
InChIKeyYHJUXMZFNMCCSC-UHFFFAOYSA-N
MW438.21 g/mol
LogP4.53
Rot. Bonds9

About [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite

[5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite (PubChem CID 70077910) has the molecular formula C16H15Cl2F2N3O5 and a molecular weight of 438.21 g/mol. Its IUPAC name is [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite.

Molecular Properties

Compound Name[5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite
PubChem CID70077910
Molecular FormulaC16H15Cl2F2N3O5
Molecular Weight438.21 g/mol
Exact Mass437.04
IUPAC Name[5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite
SMILESCCCNc1c(OC(F)F)ccc(C(=O)Nc2c(OCl)cncc2OCl)c1O
InChIInChI=1S/C16H15Cl2F2N3O5/c1-2-5-22-13-9(26-16(19)20)4-3-8(14(13)24)15(25)23-12-10(27-17)6-21-7-11(12)28-18/h3-4,6-7,16,22,24H,2,5H2,1H3,(H,21,23,25)
InChIKeyYHJUXMZFNMCCSC-UHFFFAOYSA-N
XLogP4.53
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite?
The IUPAC name of [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite (CID 70077910) is [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite.
What is the SMILES notation for [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite?
The canonical SMILES for [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite is CCCNc1c(OC(F)F)ccc(C(=O)Nc2c(OCl)cncc2OCl)c1O.
What is the InChIKey of [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite?
The InChIKey is YHJUXMZFNMCCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F2N3O5/c1-2-5-22-13-9(26-16(19)20)4-3-8(14(13)24)15(25)23-12-10(27-17)6-21-7-11(12)28-18/h3-4,6-7,16,22,24H,2,5H2,1H3,(H,21,23,25).
What are the key properties of [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite?
[5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite has a molecular weight of 438.21 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite is sourced from PubChem (CID 70077910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).