2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid

C27H24N2O7 — CID 110077367

IUPAC2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid
SMILESCOc1ccccc1Cn1nc(-c2cc3c(cc2OCC(=O)O)OCO3)cc1-c1ccccc1OC
InChIInChI=1S/C27H24N2O7/c1-32-22-9-5-3-7-17(22)14-29-21(18-8-4-6-10-23(18)33-2)12-20(28-29)19-11-25-26(36-16-35-25)13-24(19)34-15-27(30)31/h3-13H,14-16H2,1-2H3,(H,30,31)
InChIKeyYRFCHWOXVPEHPO-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.47
Rot. Bonds9

About 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid

2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid (PubChem CID 110077367) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid
PubChem CID110077367
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid
SMILESCOc1ccccc1Cn1nc(-c2cc3c(cc2OCC(=O)O)OCO3)cc1-c1ccccc1OC
InChIInChI=1S/C27H24N2O7/c1-32-22-9-5-3-7-17(22)14-29-21(18-8-4-6-10-23(18)33-2)12-20(28-29)19-11-25-26(36-16-35-25)13-24(19)34-15-27(30)31/h3-13H,14-16H2,1-2H3,(H,30,31)
InChIKeyYRFCHWOXVPEHPO-UHFFFAOYSA-N
XLogP4.47
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077387
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
2-[4-bromo-2-[5-(4-chlorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-5-methylphenoxy]acetic acid
CID 110077379
2-[4-methoxy-3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenyl]acetic acid
CID 110160779
3,5-bis(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19587078
2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110160895
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077454
2-[2-[1-benzyl-5-(2,3-dimethoxyphenyl)pyrazol-3-yl]-3,4,5-trimethoxyphenoxy]acetic acid
CID 110077342
2-[3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-5-yl]phenol
CID 3815288
2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160776
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 129453632
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
CID 129458823

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid (CID 110077367) is 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid is COc1ccccc1Cn1nc(-c2cc3c(cc2OCC(=O)O)OCO3)cc1-c1ccccc1OC.
What is the InChIKey of 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid?
The InChIKey is YRFCHWOXVPEHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-32-22-9-5-3-7-17(22)14-29-21(18-8-4-6-10-23(18)33-2)12-20(28-29)19-11-25-26(36-16-35-25)13-24(19)34-15-27(30)31/h3-13H,14-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid?
2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid has a molecular weight of 488.50 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-(2-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-1,3-benzodioxol-5-yl]oxy]acetic acid is sourced from PubChem (CID 110077367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).