4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H21ClN2O4 — CID 54681794

IUPAC4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccccc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21ClN2O4/c1-16-22(26(32)30(29(16)2)17-10-4-3-5-11-17)23(18-12-6-8-14-20(18)28)24-25(31)19-13-7-9-15-21(19)34-27(24)33/h3-15,23,31H,1-2H3
InChIKeyOBNRNAFOPICWLO-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.13
Rot. Bonds4

About 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 54681794) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID54681794
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccccc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21ClN2O4/c1-16-22(26(32)30(29(16)2)17-10-4-3-5-11-17)23(18-12-6-8-14-20(18)28)24-25(31)19-13-7-9-15-21(19)34-27(24)33/h3-15,23,31H,1-2H3
InChIKeyOBNRNAFOPICWLO-UHFFFAOYSA-N
XLogP5.13
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 54681794) is 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2ccccc2Cl)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is OBNRNAFOPICWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-16-22(26(32)30(29(16)2)17-10-4-3-5-11-17)23(18-12-6-8-14-20(18)28)24-25(31)19-13-7-9-15-21(19)34-27(24)33/h3-15,23,31H,1-2H3.
What are the key properties of 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 472.93 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).