prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate

C25H19ClN2O4 — CID 50883825

IUPACprop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)o2)ccc1Cl
InChIInChI=1S/C25H19ClN2O4/c1-3-13-31-25(30)21-14-17(9-11-22(21)26)23-12-10-19(32-23)15-20-16(2)27-28(24(20)29)18-7-5-4-6-8-18/h3-12,14-15H,1,13H2,2H3/b20-15-
InChIKeyJPVJXWIMXDVPMV-HKWRFOASSA-N
MW446.89 g/mol
LogP5.75
Rot. Bonds6

About prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate

prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 50883825) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID50883825
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Nameprop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)o2)ccc1Cl
InChIInChI=1S/C25H19ClN2O4/c1-3-13-31-25(30)21-14-17(9-11-22(21)26)23-12-10-19(32-23)15-20-16(2)27-28(24(20)29)18-7-5-4-6-8-18/h3-12,14-15H,1,13H2,2H3/b20-15-
InChIKeyJPVJXWIMXDVPMV-HKWRFOASSA-N
XLogP5.75
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (CID 50883825) is prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)o2)ccc1Cl.
What is the InChIKey of prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is JPVJXWIMXDVPMV-HKWRFOASSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-3-13-31-25(30)21-14-17(9-11-22(21)26)23-12-10-19(32-23)15-20-16(2)27-28(24(20)29)18-7-5-4-6-8-18/h3-12,14-15H,1,13H2,2H3/b20-15-.
What are the key properties of prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 446.89 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50883825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).