prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

C25H18BrClN2O4 — CID 3116341

IUPACprop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(c4cccc(Br)c4)N=C3C)o2)ccc1Cl
InChIInChI=1S/C25H18BrClN2O4/c1-3-11-32-25(31)21-12-16(7-9-22(21)27)23-10-8-19(33-23)14-20-15(2)28-29(24(20)30)18-6-4-5-17(26)13-18/h3-10,12-14H,1,11H2,2H3
InChIKeyFSFWQFHIOOWXNF-UHFFFAOYSA-N
MW525.79 g/mol
LogP6.51
Rot. Bonds6

About prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 3116341) has the molecular formula C25H18BrClN2O4 and a molecular weight of 525.79 g/mol. Its IUPAC name is prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID3116341
Molecular FormulaC25H18BrClN2O4
Molecular Weight525.79 g/mol
Exact Mass524.01
IUPAC Nameprop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(c4cccc(Br)c4)N=C3C)o2)ccc1Cl
InChIInChI=1S/C25H18BrClN2O4/c1-3-11-32-25(31)21-12-16(7-9-22(21)27)23-10-8-19(33-23)14-20-15(2)28-29(24(20)30)18-6-4-5-17(26)13-18/h3-10,12-14H,1,11H2,2H3
InChIKeyFSFWQFHIOOWXNF-UHFFFAOYSA-N
XLogP6.51
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.79
LogP ≤ 56.51
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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Related Compounds

prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 2939329
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 45105359
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883710
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6737591
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-(3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 50884279

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (CID 3116341) is prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(c4cccc(Br)c4)N=C3C)o2)ccc1Cl.
What is the InChIKey of prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is FSFWQFHIOOWXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN2O4/c1-3-11-32-25(31)21-12-16(7-9-22(21)27)23-10-8-19(33-23)14-20-15(2)28-29(24(20)30)18-6-4-5-17(26)13-18/h3-10,12-14H,1,11H2,2H3.
What are the key properties of prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?
prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 525.79 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 3116341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).