4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine

C31H27F2NO3S — CID 23228089

IUPAC4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine
SMILESCOc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCSCC4)c4ccccc34)O2)cc1F
InChIInChI=1S/C31H27F2NO3S/c1-35-28-9-7-20(17-25(28)32)31(21-8-10-29(36-2)26(33)18-21)12-11-24-22-5-3-4-6-23(22)27(19-30(24)37-31)34-13-15-38-16-14-34/h3-12,17-19H,13-16H2,1-2H3
InChIKeyFVQXWBGKWOAVFV-UHFFFAOYSA-N
MW531.62 g/mol
LogP7.04
Rot. Bonds5

About 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine

4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine (PubChem CID 23228089) has the molecular formula C31H27F2NO3S and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine.

Molecular Properties

Compound Name4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine
PubChem CID23228089
Molecular FormulaC31H27F2NO3S
Molecular Weight531.62 g/mol
Exact Mass531.17
IUPAC Name4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine
SMILESCOc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCSCC4)c4ccccc34)O2)cc1F
InChIInChI=1S/C31H27F2NO3S/c1-35-28-9-7-20(17-25(28)32)31(21-8-10-29(36-2)26(33)18-21)12-11-24-22-5-3-4-6-23(22)27(19-30(24)37-31)34-13-15-38-16-14-34/h3-12,17-19H,13-16H2,1-2H3
InChIKeyFVQXWBGKWOAVFV-UHFFFAOYSA-N
XLogP7.04
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine?
The IUPAC name of 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine (CID 23228089) is 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine.
What is the SMILES notation for 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine?
The canonical SMILES for 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine is COc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCSCC4)c4ccccc34)O2)cc1F.
What is the InChIKey of 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine?
The InChIKey is FVQXWBGKWOAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2NO3S/c1-35-28-9-7-20(17-25(28)32)31(21-8-10-29(36-2)26(33)18-21)12-11-24-22-5-3-4-6-23(22)27(19-30(24)37-31)34-13-15-38-16-14-34/h3-12,17-19H,13-16H2,1-2H3.
What are the key properties of 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine?
4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine has a molecular weight of 531.62 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine is sourced from PubChem (CID 23228089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).