(2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate

C38H45ClN2O8S2 — CID 177415156

IUPAC(2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCN(C)C3CCN(C(=S)SCc4ccccc4Cl)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C38H45ClN2O8S2/c1-40(26-13-16-41(17-14-26)38(50)51-23-24-11-7-8-12-28(24)39)15-9-10-18-48-37-34(42)33-29(44-3)21-27(43-2)22-30(33)49-35(37)25-19-31(45-4)36(47-6)32(20-25)46-5/h7-8,11-12,19-22,26H,9-10,13-18,23H2,1-6H3
InChIKeyHCTNSUCTWOAIBP-UHFFFAOYSA-N
MW757.37 g/mol
LogP7.93
Rot. Bonds15

About (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate

(2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate (PubChem CID 177415156) has the molecular formula C38H45ClN2O8S2 and a molecular weight of 757.37 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate
PubChem CID177415156
Molecular FormulaC38H45ClN2O8S2
Molecular Weight757.37 g/mol
Exact Mass756.23
IUPAC Name(2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate
SMILESCOc1cc(OC)c2c(=O)c(OCCCCN(C)C3CCN(C(=S)SCc4ccccc4Cl)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIInChI=1S/C38H45ClN2O8S2/c1-40(26-13-16-41(17-14-26)38(50)51-23-24-11-7-8-12-28(24)39)15-9-10-18-48-37-34(42)33-29(44-3)21-27(43-2)22-30(33)49-35(37)25-19-31(45-4)36(47-6)32(20-25)46-5/h7-8,11-12,19-22,26H,9-10,13-18,23H2,1-6H3
InChIKeyHCTNSUCTWOAIBP-UHFFFAOYSA-N
XLogP7.93
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.37
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate?
The IUPAC name of (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate (CID 177415156) is (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate is COc1cc(OC)c2c(=O)c(OCCCCN(C)C3CCN(C(=S)SCc4ccccc4Cl)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.
What is the InChIKey of (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate?
The InChIKey is HCTNSUCTWOAIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN2O8S2/c1-40(26-13-16-41(17-14-26)38(50)51-23-24-11-7-8-12-28(24)39)15-9-10-18-48-37-34(42)33-29(44-3)21-27(43-2)22-30(33)49-35(37)25-19-31(45-4)36(47-6)32(20-25)46-5/h7-8,11-12,19-22,26H,9-10,13-18,23H2,1-6H3.
What are the key properties of (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate?
(2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate has a molecular weight of 757.37 g/mol, XLogP of 7.93, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-[4-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybutyl-methylamino]piperidine-1-carbodithioate is sourced from PubChem (CID 177415156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).