(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C29H23IN2O4 — CID 126412920

IUPAC(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H23IN2O4/c1-2-35-26-17-19(15-24-28(33)31-32(29(24)34)22-12-4-3-5-13-22)16-25(30)27(26)36-18-21-11-8-10-20-9-6-7-14-23(20)21/h3-17H,2,18H2,1H3,(H,31,33)/b24-15-
InChIKeyRFJDXWMGYKLEAZ-IWIPYMOSSA-N
MW590.42 g/mol
LogP5.88
Rot. Bonds7

About (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126412920) has the molecular formula C29H23IN2O4 and a molecular weight of 590.42 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126412920
Molecular FormulaC29H23IN2O4
Molecular Weight590.42 g/mol
Exact Mass590.07
IUPAC Name(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H23IN2O4/c1-2-35-26-17-19(15-24-28(33)31-32(29(24)34)22-12-4-3-5-13-22)16-25(30)27(26)36-18-21-11-8-10-20-9-6-7-14-23(20)21/h3-17H,2,18H2,1H3,(H,31,33)/b24-15-
InChIKeyRFJDXWMGYKLEAZ-IWIPYMOSSA-N
XLogP5.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412518
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 3953410
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989508
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 98077864
(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075043
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405350
(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408057
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5199581
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 5050972

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126412920) is (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1cccc2ccccc12.
What is the InChIKey of (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is RFJDXWMGYKLEAZ-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H23IN2O4/c1-2-35-26-17-19(15-24-28(33)31-32(29(24)34)22-12-4-3-5-13-22)16-25(30)27(26)36-18-21-11-8-10-20-9-6-7-14-23(20)21/h3-17H,2,18H2,1H3,(H,31,33)/b24-15-.
What are the key properties of (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 590.42 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126412920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).