[3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate

C36H31FO4S — CID 19042643

IUPAC[3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate
SMILESCCCCCc1c(OC(=O)c2ccccc2)ccc2c3c(ccc12)OC(c1ccccc1F)(c1sccc1OC)C=C3
InChIInChI=1S/C36H31FO4S/c1-3-4-6-13-27-25-17-19-32-28(26(25)16-18-31(27)40-35(38)24-11-7-5-8-12-24)20-22-36(41-32,29-14-9-10-15-30(29)37)34-33(39-2)21-23-42-34/h5,7-12,14-23H,3-4,6,13H2,1-2H3
InChIKeyVYFFWCMHPDIHRJ-UHFFFAOYSA-N
MW578.71 g/mol
LogP9.35
Rot. Bonds9

About [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate

[3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate (PubChem CID 19042643) has the molecular formula C36H31FO4S and a molecular weight of 578.71 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate
PubChem CID19042643
Molecular FormulaC36H31FO4S
Molecular Weight578.71 g/mol
Exact Mass578.19
IUPAC Name[3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate
SMILESCCCCCc1c(OC(=O)c2ccccc2)ccc2c3c(ccc12)OC(c1ccccc1F)(c1sccc1OC)C=C3
InChIInChI=1S/C36H31FO4S/c1-3-4-6-13-27-25-17-19-32-28(26(25)16-18-31(27)40-35(38)24-11-7-5-8-12-24)20-22-36(41-32,29-14-9-10-15-30(29)37)34-33(39-2)21-23-42-34/h5,7-12,14-23H,3-4,6,13H2,1-2H3
InChIKeyVYFFWCMHPDIHRJ-UHFFFAOYSA-N
XLogP9.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate?
The IUPAC name of [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate (CID 19042643) is [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate.
What is the SMILES notation for [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate?
The canonical SMILES for [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate is CCCCCc1c(OC(=O)c2ccccc2)ccc2c3c(ccc12)OC(c1ccccc1F)(c1sccc1OC)C=C3.
What is the InChIKey of [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate?
The InChIKey is VYFFWCMHPDIHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FO4S/c1-3-4-6-13-27-25-17-19-32-28(26(25)16-18-31(27)40-35(38)24-11-7-5-8-12-24)20-22-36(41-32,29-14-9-10-15-30(29)37)34-33(39-2)21-23-42-34/h5,7-12,14-23H,3-4,6,13H2,1-2H3.
What are the key properties of [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate?
[3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate has a molecular weight of 578.71 g/mol, XLogP of 9.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-3-(3-methoxythiophen-2-yl)-7-pentylbenzo[f]chromen-8-yl] benzoate is sourced from PubChem (CID 19042643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).