triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate

C30H30FNO8S — CID 132529418

IUPACtriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc2ccccc2c1
InChIInChI=1S/C30H30FNO8S/c1-5-38-27(33)24-25(22-15-14-20-10-8-9-11-21(20)18-22)30(28(34)39-6-2,29(35)40-7-3)32(26(24)31)41(36,37)23-16-12-19(4)13-17-23/h8-18,25H,5-7H2,1-4H3
InChIKeyOBUQDHOYRUGCQS-UHFFFAOYSA-N
MW583.63 g/mol
LogP4.55
Rot. Bonds9

About triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529418) has the molecular formula C30H30FNO8S and a molecular weight of 583.63 g/mol. Its IUPAC name is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID132529418
Molecular FormulaC30H30FNO8S
Molecular Weight583.63 g/mol
Exact Mass583.17
IUPAC Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc2ccccc2c1
InChIInChI=1S/C30H30FNO8S/c1-5-38-27(33)24-25(22-15-14-20-10-8-9-11-21(20)18-22)30(28(34)39-6-2,29(35)40-7-3)32(26(24)31)41(36,37)23-16-12-19(4)13-17-23/h8-18,25H,5-7H2,1-4H3
InChIKeyOBUQDHOYRUGCQS-UHFFFAOYSA-N
XLogP4.55
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529417
5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174786348
triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529415
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529416
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529419
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-pyrrole-2,2,4-tricarboxylate
CID 132529425

Frequently Asked Questions

What is the IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate (CID 132529418) is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc2ccccc2c1.
What is the InChIKey of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is OBUQDHOYRUGCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO8S/c1-5-38-27(33)24-25(22-15-14-20-10-8-9-11-21(20)18-22)30(28(34)39-6-2,29(35)40-7-3)32(26(24)31)41(36,37)23-16-12-19(4)13-17-23/h8-18,25H,5-7H2,1-4H3.
What are the key properties of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 583.63 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).