methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate

C34H21F2NO4 — CID 172553220

IUPACmethyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3cc(-c4ccc(C=O)c(F)c4)ccc3c3ccc(-c4ccc(C=O)c(F)c4)cc32)cc1
InChIInChI=1S/C34H21F2NO4/c1-41-34(40)20-6-10-27(11-7-20)37-32-16-23(21-2-4-25(18-38)30(35)14-21)8-12-28(32)29-13-9-24(17-33(29)37)22-3-5-26(19-39)31(36)15-22/h2-19H,1H3
InChIKeyRDMOPPARBXEDPH-UHFFFAOYSA-N
MW545.54 g/mol
LogP7.81
Rot. Bonds6

About methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate

methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate (PubChem CID 172553220) has the molecular formula C34H21F2NO4 and a molecular weight of 545.54 g/mol. Its IUPAC name is methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate
PubChem CID172553220
Molecular FormulaC34H21F2NO4
Molecular Weight545.54 g/mol
Exact Mass545.14
IUPAC Namemethyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c3cc(-c4ccc(C=O)c(F)c4)ccc3c3ccc(-c4ccc(C=O)c(F)c4)cc32)cc1
InChIInChI=1S/C34H21F2NO4/c1-41-34(40)20-6-10-27(11-7-20)37-32-16-23(21-2-4-25(18-38)30(35)14-21)8-12-28(32)29-13-9-24(17-33(29)37)22-3-5-26(19-39)31(36)15-22/h2-19H,1H3
InChIKeyRDMOPPARBXEDPH-UHFFFAOYSA-N
XLogP7.81
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate
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N-(4-ethoxycarbonylphenyl)-2,4,6-triphenylpyridinium perchlorate
CID 12531404
Propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
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SP inhibitor 1
CID 163409030
Methyl 1-methyl-2,3-diphenylindole-5-carboxylate
CID 16059985
ethyl (Z)-1-(4-amino-2-fluorobut-2-en-1-yl)-3-(4-fluorophenyl)-2-methyl-1H-indole-5-carboxylate
CID 130340436
Ethyl 4-{1-[(4-fluorophenyl)methyl]-2,3-dimethyl-1H-indole-5-amido}benzoate
CID 16025903
Methyl 1-methyl-2-phenyl-3-(2-phenylethynyl)indole-5-carboxylate
CID 16059984
methyl 7-methyl-9H-carbazole-3-carboxylate
CID 24741168
Methyl 4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]benzoate
CID 44289158

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate?
The IUPAC name of methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate (CID 172553220) is methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate.
What is the SMILES notation for methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate?
The canonical SMILES for methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate is COC(=O)c1ccc(-n2c3cc(-c4ccc(C=O)c(F)c4)ccc3c3ccc(-c4ccc(C=O)c(F)c4)cc32)cc1.
What is the InChIKey of methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate?
The InChIKey is RDMOPPARBXEDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F2NO4/c1-41-34(40)20-6-10-27(11-7-20)37-32-16-23(21-2-4-25(18-38)30(35)14-21)8-12-28(32)29-13-9-24(17-33(29)37)22-3-5-26(19-39)31(36)15-22/h2-19H,1H3.
What are the key properties of methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate?
methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate has a molecular weight of 545.54 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate is sourced from PubChem (CID 172553220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).