methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H19F2NO3 — CID 10249366

IUPACmethyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1cc(F)ccc1F
InChIInChI=1S/C22H19F2NO3/c1-12-19(20(13(2)25-12)22(27)28-3)21(26)17-7-5-4-6-14(17)10-15-11-16(23)8-9-18(15)24/h4-9,11,25H,10H2,1-3H3
InChIKeyZXDUYLKCXBAPHJ-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.52
Rot. Bonds5

About methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 10249366) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID10249366
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Namemethyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1cc(F)ccc1F
InChIInChI=1S/C22H19F2NO3/c1-12-19(20(13(2)25-12)22(27)28-3)21(26)17-7-5-4-6-14(17)10-15-11-16(23)8-9-18(15)24/h4-9,11,25H,10H2,1-3H3
InChIKeyZXDUYLKCXBAPHJ-UHFFFAOYSA-N
XLogP4.52
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 134090773
methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 11742009
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389
methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
CID 176550674
bis[2-[(2-chlorophenyl)methyl]-4-fluorophenyl]methanone
CID 123134509
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
CID 91178796
ethyl 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
methyl 5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 63794276
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
(2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338564

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 10249366) is methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1cc(F)ccc1F.
What is the InChIKey of methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZXDUYLKCXBAPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-12-19(20(13(2)25-12)22(27)28-3)21(26)17-7-5-4-6-14(17)10-15-11-16(23)8-9-18(15)24/h4-9,11,25H,10H2,1-3H3.
What are the key properties of methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 383.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 10249366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).