2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

C21H15Br2ClN2O4 — CID 5059058

IUPAC2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=CCOc1c(Br)cc(Br)cc1C=c1c(=C)[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c1=O
InChIInChI=1S/C21H15Br2ClN2O4/c1-3-6-30-19-12(7-13(22)9-17(19)23)8-15-11(2)25-26(20(15)27)14-4-5-18(24)16(10-14)21(28)29/h3-5,7-10,25H,1-2,6H2,(H,28,29)
InChIKeyAWYISXKORDABKS-UHFFFAOYSA-N
MW554.62 g/mol
LogP3.85
Rot. Bonds6

About 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 5059058) has the molecular formula C21H15Br2ClN2O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID5059058
Molecular FormulaC21H15Br2ClN2O4
Molecular Weight554.62 g/mol
Exact Mass551.91
IUPAC Name2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=CCOc1c(Br)cc(Br)cc1C=c1c(=C)[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c1=O
InChIInChI=1S/C21H15Br2ClN2O4/c1-3-6-30-19-12(7-13(22)9-17(19)23)8-15-11(2)25-26(20(15)27)14-4-5-18(24)16(10-14)21(28)29/h3-5,7-10,25H,1-2,6H2,(H,28,29)
InChIKeyAWYISXKORDABKS-UHFFFAOYSA-N
XLogP3.85
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (CID 5059058) is 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is C=CCOc1c(Br)cc(Br)cc1C=c1c(=C)[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c1=O.
What is the InChIKey of 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is AWYISXKORDABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2ClN2O4/c1-3-6-30-19-12(7-13(22)9-17(19)23)8-15-11(2)25-26(20(15)27)14-4-5-18(24)16(10-14)21(28)29/h3-5,7-10,25H,1-2,6H2,(H,28,29).
What are the key properties of 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 554.62 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 5059058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).