[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate

C24H28ClNO5S — CID 56990965

IUPAC[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate
SMILESCCCc1c(OCCCSc2ccc(OC(=O)CC)cc2Cl)ccc2c(NOC)coc12
InChIInChI=1S/C24H28ClNO5S/c1-4-7-18-21(10-9-17-20(26-28-3)15-30-24(17)18)29-12-6-13-32-22-11-8-16(14-19(22)25)31-23(27)5-2/h8-11,14-15,26H,4-7,12-13H2,1-3H3
InChIKeyBPNZSCQQVWUDGX-UHFFFAOYSA-N
MW478.01 g/mol
LogP6.89
Rot. Bonds12

About [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate

[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate (PubChem CID 56990965) has the molecular formula C24H28ClNO5S and a molecular weight of 478.01 g/mol. Its IUPAC name is [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate
PubChem CID56990965
Molecular FormulaC24H28ClNO5S
Molecular Weight478.01 g/mol
Exact Mass477.14
IUPAC Name[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate
SMILESCCCc1c(OCCCSc2ccc(OC(=O)CC)cc2Cl)ccc2c(NOC)coc12
InChIInChI=1S/C24H28ClNO5S/c1-4-7-18-21(10-9-17-20(26-28-3)15-30-24(17)18)29-12-6-13-32-22-11-8-16(14-19(22)25)31-23(27)5-2/h8-11,14-15,26H,4-7,12-13H2,1-3H3
InChIKeyBPNZSCQQVWUDGX-UHFFFAOYSA-N
XLogP6.89
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate?
The IUPAC name of [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate (CID 56990965) is [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate.
What is the SMILES notation for [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate?
The canonical SMILES for [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate is CCCc1c(OCCCSc2ccc(OC(=O)CC)cc2Cl)ccc2c(NOC)coc12.
What is the InChIKey of [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate?
The InChIKey is BPNZSCQQVWUDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5S/c1-4-7-18-21(10-9-17-20(26-28-3)15-30-24(17)18)29-12-6-13-32-22-11-8-16(14-19(22)25)31-23(27)5-2/h8-11,14-15,26H,4-7,12-13H2,1-3H3.
What are the key properties of [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate?
[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate has a molecular weight of 478.01 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl] propanoate is sourced from PubChem (CID 56990965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).