4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine

C32H28F3NO3S — CID 21255796

IUPAC4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine
SMILESCOc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCSCC4)c4ccccc34)O2)cc1
InChIInChI=1S/C32H28F3NO3S/c1-37-23-10-7-21(8-11-23)31(22-9-12-29(38-2)27(19-22)32(33,34)35)14-13-26-24-5-3-4-6-25(24)28(20-30(26)39-31)36-15-17-40-18-16-36/h3-14,19-20H,15-18H2,1-2H3
InChIKeyMDJXKJXXUYYLGD-UHFFFAOYSA-N
MW563.64 g/mol
LogP7.78
Rot. Bonds5

About 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine

4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine (PubChem CID 21255796) has the molecular formula C32H28F3NO3S and a molecular weight of 563.64 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine
PubChem CID21255796
Molecular FormulaC32H28F3NO3S
Molecular Weight563.64 g/mol
Exact Mass563.17
IUPAC Name4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine
SMILESCOc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCSCC4)c4ccccc34)O2)cc1
InChIInChI=1S/C32H28F3NO3S/c1-37-23-10-7-21(8-11-23)31(22-9-12-29(38-2)27(19-22)32(33,34)35)14-13-26-24-5-3-4-6-25(24)28(20-30(26)39-31)36-15-17-40-18-16-36/h3-14,19-20H,15-18H2,1-2H3
InChIKeyMDJXKJXXUYYLGD-UHFFFAOYSA-N
XLogP7.78
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 57.78
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-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine?
The IUPAC name of 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine (CID 21255796) is 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine is COc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCSCC4)c4ccccc34)O2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine?
The InChIKey is MDJXKJXXUYYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO3S/c1-37-23-10-7-21(8-11-23)31(22-9-12-29(38-2)27(19-22)32(33,34)35)14-13-26-24-5-3-4-6-25(24)28(20-30(26)39-31)36-15-17-40-18-16-36/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine?
4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine has a molecular weight of 563.64 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]thiomorpholine is sourced from PubChem (CID 21255796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).