1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid

C44H55Cl2N5O13 — CID 171507686

IUPAC1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)O)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C44H55Cl2N5O13/c1-44(2,3)64-43(55)48-9-11-58-13-15-60-17-19-62-21-20-61-18-16-59-14-12-57-10-8-47-42(54)49-32-7-5-6-29(22-32)34-26-35-38(27-37(34)56-4)63-28-36-39(41(52)53)50-51(40(35)36)33-24-30(45)23-31(46)25-33/h5-7,22-27H,8-21,28H2,1-4H3,(H,48,55)(H,52,53)(H2,47,49,54)
InChIKeyFFSCSTTXTCBCNH-UHFFFAOYSA-N
MW932.85 g/mol
LogP6.86
Rot. Bonds26

About 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid

1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 171507686) has the molecular formula C44H55Cl2N5O13 and a molecular weight of 932.85 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID171507686
Molecular FormulaC44H55Cl2N5O13
Molecular Weight932.85 g/mol
Exact Mass931.32
IUPAC Name1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)O)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C44H55Cl2N5O13/c1-44(2,3)64-43(55)48-9-11-58-13-15-60-17-19-62-21-20-61-18-16-59-14-12-57-10-8-47-42(54)49-32-7-5-6-29(22-32)34-26-35-38(27-37(34)56-4)63-28-36-39(41(52)53)50-51(40(35)36)33-24-30(45)23-31(46)25-33/h5-7,22-27H,8-21,28H2,1-4H3,(H,48,55)(H,52,53)(H2,47,49,54)
InChIKeyFFSCSTTXTCBCNH-UHFFFAOYSA-N
XLogP6.86
TPSA208.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.85
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid (CID 171507686) is 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid is COc1cc2c(cc1-c1cccc(NC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)O)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is FFSCSTTXTCBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55Cl2N5O13/c1-44(2,3)64-43(55)48-9-11-58-13-15-60-17-19-62-21-20-61-18-16-59-14-12-57-10-8-47-42(54)49-32-7-5-6-29(22-32)34-26-35-38(27-37(34)56-4)63-28-36-39(41(52)53)50-51(40(35)36)33-24-30(45)23-31(46)25-33/h5-7,22-27H,8-21,28H2,1-4H3,(H,48,55)(H,52,53)(H2,47,49,54).
What are the key properties of 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 932.85 g/mol, XLogP of 6.86, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 171507686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).