6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one

C28H28ClF2N3O4 — CID 162645714

IUPAC6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one
SMILESCc1nn(C)c(Oc2ccc(F)cc2F)c1/C=N/CCCCCCOc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C28H28ClF2N3O4/c1-17-12-27(35)37-25-15-26(22(29)14-20(17)25)36-11-7-5-4-6-10-32-16-21-18(2)33-34(3)28(21)38-24-9-8-19(30)13-23(24)31/h8-9,12-16H,4-7,10-11H2,1-3H3/b32-16+
InChIKeyGFMIJQVHWAYVGB-KPGMTVGESA-N
MW544.00 g/mol
LogP6.93
Rot. Bonds11

About 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one

6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one (PubChem CID 162645714) has the molecular formula C28H28ClF2N3O4 and a molecular weight of 544.00 g/mol. Its IUPAC name is 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one
PubChem CID162645714
Molecular FormulaC28H28ClF2N3O4
Molecular Weight544.00 g/mol
Exact Mass543.17
IUPAC Name6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one
SMILESCc1nn(C)c(Oc2ccc(F)cc2F)c1/C=N/CCCCCCOc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C28H28ClF2N3O4/c1-17-12-27(35)37-25-15-26(22(29)14-20(17)25)36-11-7-5-4-6-10-32-16-21-18(2)33-34(3)28(21)38-24-9-8-19(30)13-23(24)31/h8-9,12-16H,4-7,10-11H2,1-3H3/b32-16+
InChIKeyGFMIJQVHWAYVGB-KPGMTVGESA-N
XLogP6.93
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.00
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one (CID 162645714) is 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one is Cc1nn(C)c(Oc2ccc(F)cc2F)c1/C=N/CCCCCCOc1cc2oc(=O)cc(C)c2cc1Cl.
What is the InChIKey of 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
The InChIKey is GFMIJQVHWAYVGB-KPGMTVGESA-N. The full InChI is InChI=1S/C28H28ClF2N3O4/c1-17-12-27(35)37-25-15-26(22(29)14-20(17)25)36-11-7-5-4-6-10-32-16-21-18(2)33-34(3)28(21)38-24-9-8-19(30)13-23(24)31/h8-9,12-16H,4-7,10-11H2,1-3H3/b32-16+.
What are the key properties of 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one?
6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one has a molecular weight of 544.00 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[6-[[5-(2,4-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]hexoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162645714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).