methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate

C24H26N2O5 — CID 11122691

IUPACmethyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate
SMILESCCCCn1ncc(C=O)c1-c1ccc(OC)cc1OCc1ccccc1C(=O)OC
InChIInChI=1S/C24H26N2O5/c1-4-5-12-26-23(18(15-27)14-25-26)21-11-10-19(29-2)13-22(21)31-16-17-8-6-7-9-20(17)24(28)30-3/h6-11,13-15H,4-5,12,16H2,1-3H3
InChIKeyVKZQELPYAWMQRY-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.54
Rot. Bonds10

About methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate

methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate (PubChem CID 11122691) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate
PubChem CID11122691
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate
SMILESCCCCn1ncc(C=O)c1-c1ccc(OC)cc1OCc1ccccc1C(=O)OC
InChIInChI=1S/C24H26N2O5/c1-4-5-12-26-23(18(15-27)14-25-26)21-11-10-19(29-2)13-22(21)31-16-17-8-6-7-9-20(17)24(28)30-3/h6-11,13-15H,4-5,12,16H2,1-3H3
InChIKeyVKZQELPYAWMQRY-UHFFFAOYSA-N
XLogP4.54
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
CID 70008274
methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate
CID 139895918
2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid
CID 70008338
2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid
CID 70101140
methyl 2-[(2-chlorophenyl)methoxy]-4-methoxybenzoate
CID 25235977
methyl 2-[(2-methoxyphenoxy)methyl]benzoate
CID 82975589
methyl 2-[(2-cyanophenyl)methoxy]-4-methoxybenzoate
CID 26676915
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
methyl 2-(2,4-dimethoxyphenyl)benzoate
CID 14078327
(E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid
CID 142247601
methyl 2-[(1-ethylpyrazol-4-yl)oxymethyl]benzoate
CID 116800061
methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
CID 82976044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate?
The IUPAC name of methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate (CID 11122691) is methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate is CCCCn1ncc(C=O)c1-c1ccc(OC)cc1OCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate?
The InChIKey is VKZQELPYAWMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-5-12-26-23(18(15-27)14-25-26)21-11-10-19(29-2)13-22(21)31-16-17-8-6-7-9-20(17)24(28)30-3/h6-11,13-15H,4-5,12,16H2,1-3H3.
What are the key properties of methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate?
methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 11122691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).