3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid

C26H27ClN2O7 — CID 57359405

IUPAC3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
SMILESCCCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Cl)c(OC(C)C(=O)OC)c(OCC)c1
InChIInChI=1S/C26H27ClN2O7/c1-5-8-21-19(24(30)29(28-21)18-10-7-9-17(14-18)25(31)32)11-16-12-20(27)23(22(13-16)35-6-2)36-15(3)26(33)34-4/h7,9-15H,5-6,8H2,1-4H3,(H,31,32)
InChIKeyUILRHLJAIOHFTQ-UHFFFAOYSA-N
MW514.96 g/mol
LogP4.96
Rot. Bonds10

About 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid

3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid (PubChem CID 57359405) has the molecular formula C26H27ClN2O7 and a molecular weight of 514.96 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
PubChem CID57359405
Molecular FormulaC26H27ClN2O7
Molecular Weight514.96 g/mol
Exact Mass514.15
IUPAC Name3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
SMILESCCCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Cl)c(OC(C)C(=O)OC)c(OCC)c1
InChIInChI=1S/C26H27ClN2O7/c1-5-8-21-19(24(30)29(28-21)18-10-7-9-17(14-18)25(31)32)11-16-12-20(27)23(22(13-16)35-6-2)36-15(3)26(33)34-4/h7,9-15H,5-6,8H2,1-4H3,(H,31,32)
InChIKeyUILRHLJAIOHFTQ-UHFFFAOYSA-N
XLogP4.96
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 19616871
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
CID 19655860
3-[5-[[4-[(4-carboxyphenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3532595
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1222792
3-[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 2939763
3-[5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5201022
3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887414
3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 22307043
methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126314781

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid (CID 57359405) is 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid is CCCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Cl)c(OC(C)C(=O)OC)c(OCC)c1.
What is the InChIKey of 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The InChIKey is UILRHLJAIOHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O7/c1-5-8-21-19(24(30)29(28-21)18-10-7-9-17(14-18)25(31)32)11-16-12-20(27)23(22(13-16)35-6-2)36-15(3)26(33)34-4/h7,9-15H,5-6,8H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid has a molecular weight of 514.96 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 57359405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).