2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid

C29H30F3N3O6 — CID 149380763

IUPAC2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2\c3ccc(C(F)(F)F)cc3C(CC(=O)NCc3cccn3C)N2C)cc(OC)c1OCC(=O)O
InChIInChI=1S/C29H30F3N3O6/c1-34-9-5-6-19(34)15-33-26(36)14-23-21-13-18(29(30,31)32)7-8-20(21)22(35(23)2)10-17-11-24(39-3)28(25(12-17)40-4)41-16-27(37)38/h5-13,23H,14-16H2,1-4H3,(H,33,36)(H,37,38)/b22-10+
InChIKeyYLPISQAPONSZKH-LSHDLFTRSA-N
MW573.57 g/mol
LogP4.72
Rot. Bonds10

About 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid (PubChem CID 149380763) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid
PubChem CID149380763
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2\c3ccc(C(F)(F)F)cc3C(CC(=O)NCc3cccn3C)N2C)cc(OC)c1OCC(=O)O
InChIInChI=1S/C29H30F3N3O6/c1-34-9-5-6-19(34)15-33-26(36)14-23-21-13-18(29(30,31)32)7-8-20(21)22(35(23)2)10-17-11-24(39-3)28(25(12-17)40-4)41-16-27(37)38/h5-13,23H,14-16H2,1-4H3,(H,33,36)(H,37,38)/b22-10+
InChIKeyYLPISQAPONSZKH-LSHDLFTRSA-N
XLogP4.72
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(Z)-[2-fluoro-6-methyl-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-5-ylidene]methyl]-2,6-dimethoxyanilino]acetic acid
CID 150642105
2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid
CID 153356392
N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide
CID 25011287
[4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
CID 134247474
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(carboxymethoxy)-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 58643000
2-[2-bromo-6-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 50871202
2-[4-[[5-[2-(benzylamino)-2-oxoethyl]-3-bromo-6-methylcyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(E)-[7-[2-(benzylamino)-2-oxoethyl]-2-fluoropyrrolo[3,4-b]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-5-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]cyclopenta[b]pyridin-7-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
CID 159175878
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 18084109
2-[2-chloro-4-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126037061
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid (CID 149380763) is 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid is COc1cc(/C=C2\c3ccc(C(F)(F)F)cc3C(CC(=O)NCc3cccn3C)N2C)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is YLPISQAPONSZKH-LSHDLFTRSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-34-9-5-6-19(34)15-33-26(36)14-23-21-13-18(29(30,31)32)7-8-20(21)22(35(23)2)10-17-11-24(39-3)28(25(12-17)40-4)41-16-27(37)38/h5-13,23H,14-16H2,1-4H3,(H,33,36)(H,37,38)/b22-10+.
What are the key properties of 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid?
2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 573.57 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-[(E)-[2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-5-(trifluoromethyl)-3H-isoindol-1-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 149380763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).