3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one

C42H36F6N4O8 — CID 164603701

IUPAC3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cnn(CCCCCc4ccc(Cn5cc(-c6c(C(F)(F)F)oc7c(OC)c(OC)ccc7c6=O)cn5)cc4)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C42H36F6N4O8/c1-55-29-15-13-27-33(53)31(39(41(43,44)45)59-35(27)37(29)57-3)25-18-49-51(21-25)17-7-5-6-8-23-9-11-24(12-10-23)20-52-22-26(19-50-52)32-34(54)28-14-16-30(56-2)38(58-4)36(28)60-40(32)42(46,47)48/h9-16,18-19,21-22H,5-8,17,20H2,1-4H3
InChIKeyHHPFWEWCXVMLJV-UHFFFAOYSA-N
MW838.76 g/mol
LogP9.16
Rot. Bonds14

About 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one

3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 164603701) has the molecular formula C42H36F6N4O8 and a molecular weight of 838.76 g/mol. Its IUPAC name is 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one
PubChem CID164603701
Molecular FormulaC42H36F6N4O8
Molecular Weight838.76 g/mol
Exact Mass838.24
IUPAC Name3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cnn(CCCCCc4ccc(Cn5cc(-c6c(C(F)(F)F)oc7c(OC)c(OC)ccc7c6=O)cn5)cc4)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C42H36F6N4O8/c1-55-29-15-13-27-33(53)31(39(41(43,44)45)59-35(27)37(29)57-3)25-18-49-51(21-25)17-7-5-6-8-23-9-11-24(12-10-23)20-52-22-26(19-50-52)32-34(54)28-14-16-30(56-2)38(58-4)36(28)60-40(32)42(46,47)48/h9-16,18-19,21-22H,5-8,17,20H2,1-4H3
InChIKeyHHPFWEWCXVMLJV-UHFFFAOYSA-N
XLogP9.16
TPSA132.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.76
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one (CID 164603701) is 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one is COc1ccc2c(=O)c(-c3cnn(CCCCCc4ccc(Cn5cc(-c6c(C(F)(F)F)oc7c(OC)c(OC)ccc7c6=O)cn5)cc4)c3)c(C(F)(F)F)oc2c1OC.
What is the InChIKey of 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is HHPFWEWCXVMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F6N4O8/c1-55-29-15-13-27-33(53)31(39(41(43,44)45)59-35(27)37(29)57-3)25-18-49-51(21-25)17-7-5-6-8-23-9-11-24(12-10-23)20-52-22-26(19-50-52)32-34(54)28-14-16-30(56-2)38(58-4)36(28)60-40(32)42(46,47)48/h9-16,18-19,21-22H,5-8,17,20H2,1-4H3.
What are the key properties of 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one?
3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 838.76 g/mol, XLogP of 9.16, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[4-[[4-[7,8-dimethoxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]pyrazol-1-yl]methyl]phenyl]pentyl]pyrazol-4-yl]-7,8-dimethoxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 164603701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).