methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate

C27H30FNO5 — CID 90929133

IUPACmethyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate
SMILESCCCOc1ccc(-c2cccc(C(=O)OC)c2F)cc1C(C(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C27H30FNO5/c1-6-15-33-22-13-12-17(18-9-7-10-19(24(18)28)25(30)32-5)16-20(22)23(21-11-8-14-29-21)26(31)34-27(2,3)4/h7-14,16,23,29H,6,15H2,1-5H3
InChIKeyPAJYSZYTKAIAPL-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.87
Rot. Bonds8

About methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate

methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate (PubChem CID 90929133) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate
PubChem CID90929133
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Namemethyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate
SMILESCCCOc1ccc(-c2cccc(C(=O)OC)c2F)cc1C(C(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C27H30FNO5/c1-6-15-33-22-13-12-17(18-9-7-10-19(24(18)28)25(30)32-5)16-20(22)23(21-11-8-14-29-21)26(31)34-27(2,3)4/h7-14,16,23,29H,6,15H2,1-5H3
InChIKeyPAJYSZYTKAIAPL-UHFFFAOYSA-N
XLogP5.87
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-(4-fluorophenyl)-1-(2-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16034403
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-methylpropanoic acid
CID 46179376
2-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenylmethoxyphenyl]acetic acid
CID 71615941
methyl 2-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenylmethoxyphenyl]acetate
CID 71617693
4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 86698635
6-Fluoro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 86698660
4-[2-(cyclopropylmethoxy)-5-(3-fluorophenyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656381
4,6-difluoro-5-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
CID 90421797
4,6-difluoro-5-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1H-indole-3-carboxylic acid
CID 90421807
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 10362324
methyl 3-methyl-1-(1H-pyrrol-2-yl)-1H-benzo[f]chromene-2-carboxylate
CID 73213332
ethyl 4-[4-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]butanoate
CID 90675764

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate?
The IUPAC name of methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate (CID 90929133) is methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate is CCCOc1ccc(-c2cccc(C(=O)OC)c2F)cc1C(C(=O)OC(C)(C)C)c1ccc[nH]1.
What is the InChIKey of methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate?
The InChIKey is PAJYSZYTKAIAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5/c1-6-15-33-22-13-12-17(18-9-7-10-19(24(18)28)25(30)32-5)16-20(22)23(21-11-8-14-29-21)26(31)34-27(2,3)4/h7-14,16,23,29H,6,15H2,1-5H3.
What are the key properties of methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate?
methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate has a molecular weight of 467.54 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-propoxyphenyl]benzoate is sourced from PubChem (CID 90929133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).