1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate

C46H43BrN2O10 — CID 54193596

IUPAC1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate
SMILESCc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)n(C)c1.O=C(COC(=O)c1ccc(CBr)cc1)c1ccccc1
InChIInChI=1S/C23H21NO5.C16H13BrO3.C7H9NO2/c1-16-12-20(24(2)13-16)23(27)28-14-17-8-10-19(11-9-17)22(26)29-15-21(25)18-6-4-3-5-7-18;17-10-12-6-8-14(9-7-12)16(19)20-11-15(18)13-4-2-1-3-5-13;1-5-3-6(7(9)10)8(2)4-5/h3-13H,14-15H2,1-2H3;1-9H,10-11H2;3-4H,1-2H3,(H,9,10)
InChIKeyPKFBSUHIQKSJRJ-UHFFFAOYSA-N
MW863.76 g/mol
LogP8.38
Rot. Bonds13

About 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate

1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate (PubChem CID 54193596) has the molecular formula C46H43BrN2O10 and a molecular weight of 863.76 g/mol. Its IUPAC name is 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate
PubChem CID54193596
Molecular FormulaC46H43BrN2O10
Molecular Weight863.76 g/mol
Exact Mass862.21
IUPAC Name1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate
SMILESCc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)n(C)c1.O=C(COC(=O)c1ccc(CBr)cc1)c1ccccc1
InChIInChI=1S/C23H21NO5.C16H13BrO3.C7H9NO2/c1-16-12-20(24(2)13-16)23(27)28-14-17-8-10-19(11-9-17)22(26)29-15-21(25)18-6-4-3-5-7-18;17-10-12-6-8-14(9-7-12)16(19)20-11-15(18)13-4-2-1-3-5-13;1-5-3-6(7(9)10)8(2)4-5/h3-13H,14-15H2,1-2H3;1-9H,10-11H2;3-4H,1-2H3,(H,9,10)
InChIKeyPKFBSUHIQKSJRJ-UHFFFAOYSA-N
XLogP8.38
TPSA160.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.76
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(1-Benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid
CID 14248863
(2S)-2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid
CID 11582180
(2S)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid
CID 11598153
2-[4-[(1,4-Dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid
CID 20614355
methyl 1-{2-[4-(hydroxymethyl)phenyl]-2-oxoethyl}-1H-pyrrole-2-carboxylate
CID 67367570
(2S)-2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]propanoic acid
CID 91023222
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]-3-phenylpropanoic acid
CID 91149670
[1-[[4-[1-[2-[1-[[4-[1-[2-(1-Methoxy-3-methyl-1-oxobutan-2-yl)oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 123610449
methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate
CID 126628494
[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
CID 129314844
2-(2-Benzoylpyrrol-1-yl)-3-[4-[2-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]cyclopropyl]phenyl]propanoic acid
CID 142216112
2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid
CID 142995404

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate?
The IUPAC name of 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate (CID 54193596) is 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate?
The canonical SMILES for 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate is Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)OCc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)n(C)c1.O=C(COC(=O)c1ccc(CBr)cc1)c1ccccc1.
What is the InChIKey of 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate?
The InChIKey is PKFBSUHIQKSJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5.C16H13BrO3.C7H9NO2/c1-16-12-20(24(2)13-16)23(27)28-14-17-8-10-19(11-9-17)22(26)29-15-21(25)18-6-4-3-5-7-18;17-10-12-6-8-14(9-7-12)16(19)20-11-15(18)13-4-2-1-3-5-13;1-5-3-6(7(9)10)8(2)4-5/h3-13H,14-15H2,1-2H3;1-9H,10-11H2;3-4H,1-2H3,(H,9,10).
What are the key properties of 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate?
1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate has a molecular weight of 863.76 g/mol, XLogP of 8.38, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyrrole-2-carboxylic acid;phenacyl 4-(bromomethyl)benzoate;(4-phenacyloxycarbonylphenyl)methyl 1,4-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 54193596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).