(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C25H20Cl2N2O5 — CID 5033244

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc2c(COC(=O)C=Cc3c(C)nn(Cc4ccccc4Cl)c3Cl)cc(=O)oc2c1
InChIInChI=1S/C25H20Cl2N2O5/c1-15-19(25(27)29(28-15)13-16-5-3-4-6-21(16)26)9-10-23(30)33-14-17-11-24(31)34-22-12-18(32-2)7-8-20(17)22/h3-12H,13-14H2,1-2H3
InChIKeyADCADIRWMUHEPA-UHFFFAOYSA-N
MW499.35 g/mol
LogP5.42
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 5033244) has the molecular formula C25H20Cl2N2O5 and a molecular weight of 499.35 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID5033244
Molecular FormulaC25H20Cl2N2O5
Molecular Weight499.35 g/mol
Exact Mass498.07
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc2c(COC(=O)C=Cc3c(C)nn(Cc4ccccc4Cl)c3Cl)cc(=O)oc2c1
InChIInChI=1S/C25H20Cl2N2O5/c1-15-19(25(27)29(28-15)13-16-5-3-4-6-21(16)26)9-10-23(30)33-14-17-11-24(31)34-22-12-18(32-2)7-8-20(17)22/h3-12H,13-14H2,1-2H3
InChIKeyADCADIRWMUHEPA-UHFFFAOYSA-N
XLogP5.42
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.35
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 6061968
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 42976925
phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4289191
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3946889
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2078653
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2128970
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5188012
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2518069
2-(4-methoxyphenyl)ethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 7898275

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 5033244) is (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is COc1ccc2c(COC(=O)C=Cc3c(C)nn(Cc4ccccc4Cl)c3Cl)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ADCADIRWMUHEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5/c1-15-19(25(27)29(28-15)13-16-5-3-4-6-21(16)26)9-10-23(30)33-14-17-11-24(31)34-22-12-18(32-2)7-8-20(17)22/h3-12H,13-14H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 499.35 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 5033244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).