2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate

C29H36F2N2O7 — CID 160601875

IUPAC2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate
SMILESCC(C)Oc1ccc(C=O)c(F)c1.COC(=O)CC(C)=O.Cc1[nH][nH]c(=O)c1Cc1ccc(OC(C)C)cc1F
InChIInChI=1S/C14H17FN2O2.C10H11FO2.C5H8O3/c1-8(2)19-11-5-4-10(13(15)7-11)6-12-9(3)16-17-14(12)18;1-7(2)13-9-4-3-8(6-12)10(11)5-9;1-4(6)3-5(7)8-2/h4-5,7-8H,6H2,1-3H3,(H2,16,17,18);3-7H,1-2H3;3H2,1-2H3
InChIKeyREJNEZVSXNYDIS-UHFFFAOYSA-N
MW562.61 g/mol
LogP5.09
Rot. Bonds9

About 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate

2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate (PubChem CID 160601875) has the molecular formula C29H36F2N2O7 and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate.

Molecular Properties

Compound Name2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate
PubChem CID160601875
Molecular FormulaC29H36F2N2O7
Molecular Weight562.61 g/mol
Exact Mass562.25
IUPAC Name2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate
SMILESCC(C)Oc1ccc(C=O)c(F)c1.COC(=O)CC(C)=O.Cc1[nH][nH]c(=O)c1Cc1ccc(OC(C)C)cc1F
InChIInChI=1S/C14H17FN2O2.C10H11FO2.C5H8O3/c1-8(2)19-11-5-4-10(13(15)7-11)6-12-9(3)16-17-14(12)18;1-7(2)13-9-4-3-8(6-12)10(11)5-9;1-4(6)3-5(7)8-2/h4-5,7-8H,6H2,1-3H3,(H2,16,17,18);3-7H,1-2H3;3H2,1-2H3
InChIKeyREJNEZVSXNYDIS-UHFFFAOYSA-N
XLogP5.09
TPSA127.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-propan-2-yloxybenzaldehyde;methane
CID 166468133
2-acetyl-3-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazol-5-one;5-methyl-4-[(4-propan-2-yloxyphenyl)methyl]-1,2-dihydropyrazol-3-one
CID 158778686
1-ethenyl-2-fluoro-4-propan-2-yloxybenzene
CID 175665867
methyl 2-(2-ethyl-4-propan-2-yloxyphenyl)acetate
CID 82552006
2-(methylamino)-5-propan-2-yloxybenzaldehyde
CID 121219252
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
3-(ethylaminomethyl)-6-(4-propan-2-yloxyphenyl)-1H-pyridin-2-one
CID 82517876
2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-one
CID 69286304
2-bromo-4-propan-2-yloxybenzaldehyde
CID 104573949
3-fluoro-4-formyl-N-methylbenzamide
CID 131572088
CID 145469155
CID 145469155
2-ethoxy-4-propan-2-yloxybenzaldehyde
CID 141193639

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate?
The IUPAC name of 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate (CID 160601875) is 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate.
What is the SMILES notation for 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate?
The canonical SMILES for 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate is CC(C)Oc1ccc(C=O)c(F)c1.COC(=O)CC(C)=O.Cc1[nH][nH]c(=O)c1Cc1ccc(OC(C)C)cc1F.
What is the InChIKey of 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate?
The InChIKey is REJNEZVSXNYDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2.C10H11FO2.C5H8O3/c1-8(2)19-11-5-4-10(13(15)7-11)6-12-9(3)16-17-14(12)18;1-7(2)13-9-4-3-8(6-12)10(11)5-9;1-4(6)3-5(7)8-2/h4-5,7-8H,6H2,1-3H3,(H2,16,17,18);3-7H,1-2H3;3H2,1-2H3.
What are the key properties of 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate?
2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate has a molecular weight of 562.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-propan-2-yloxybenzaldehyde;4-[(2-fluoro-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;methyl 3-oxobutanoate is sourced from PubChem (CID 160601875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).