(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C27H18BrClN2O3 — CID 126404206

IUPAC(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H18BrClN2O3/c28-24-15-20(29)13-19(14-23-26(32)30-31(27(23)33)21-10-2-1-3-11-21)25(24)34-16-18-9-6-8-17-7-4-5-12-22(17)18/h1-15H,16H2,(H,30,32)/b23-14-
InChIKeyLMTMCPSUQDQFLK-UCQKPKSFSA-N
MW533.81 g/mol
LogP6.30
Rot. Bonds5

About (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126404206) has the molecular formula C27H18BrClN2O3 and a molecular weight of 533.81 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126404206
Molecular FormulaC27H18BrClN2O3
Molecular Weight533.81 g/mol
Exact Mass532.02
IUPAC Name(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H18BrClN2O3/c28-24-15-20(29)13-19(14-23-26(32)30-31(27(23)33)21-10-2-1-3-11-21)25(24)34-16-18-9-6-8-17-7-4-5-12-22(17)18/h1-15H,16H2,(H,30,32)/b23-14-
InChIKeyLMTMCPSUQDQFLK-UCQKPKSFSA-N
XLogP6.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5042594
(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408057
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081
3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)benzaldehyde
CID 20985669
(4Z)-4-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989541
2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126404052
(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412920
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6293157
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126404196
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126404206) is (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is LMTMCPSUQDQFLK-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H18BrClN2O3/c28-24-15-20(29)13-19(14-23-26(32)30-31(27(23)33)21-10-2-1-3-11-21)25(24)34-16-18-9-6-8-17-7-4-5-12-22(17)18/h1-15H,16H2,(H,30,32)/b23-14-.
What are the key properties of (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 533.81 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126404206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).