2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid

C27H21F17N2O4 — CID 149012583

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NCC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C27H21F17N2O4/c1-12-5-6-13(2)46(12)17-10-14(7-8-16(17)19(49)50)18(48)45-11-15(47)4-3-9-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h5-8,10H,3-4,9,11H2,1-2H3,(H,45,48)(H,49,50)
InChIKeyQBVARHPYLHTYBC-UHFFFAOYSA-N
MW760.44 g/mol
LogP8.27
Rot. Bonds15

About 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid (PubChem CID 149012583) has the molecular formula C27H21F17N2O4 and a molecular weight of 760.44 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid
PubChem CID149012583
Molecular FormulaC27H21F17N2O4
Molecular Weight760.44 g/mol
Exact Mass760.12
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NCC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C27H21F17N2O4/c1-12-5-6-13(2)46(12)17-10-14(7-8-16(17)19(49)50)18(48)45-11-15(47)4-3-9-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h5-8,10H,3-4,9,11H2,1-2H3,(H,45,48)(H,49,50)
InChIKeyQBVARHPYLHTYBC-UHFFFAOYSA-N
XLogP8.27
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.44
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid with MolForge

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Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid
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4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid
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3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid
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4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
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5-oxo-6-[[4-(thiomorpholin-4-ylmethyl)benzoyl]amino]hexanoic acid
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9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid (CID 149012583) is 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)NCC(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid?
The InChIKey is QBVARHPYLHTYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F17N2O4/c1-12-5-6-13(2)46(12)17-10-14(7-8-16(17)19(49)50)18(48)45-11-15(47)4-3-9-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h5-8,10H,3-4,9,11H2,1-2H3,(H,45,48)(H,49,50).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid has a molecular weight of 760.44 g/mol, XLogP of 8.27, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid is sourced from PubChem (CID 149012583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).