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

C31H27F2NO4 — CID 15451746

IUPAC4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine
SMILESCOc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1F
InChIInChI=1S/C31H27F2NO4/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)38-31)34-13-15-37-16-14-34/h3-12,17-19H,13-16H2,1-2H3
InChIKeyJPASYLQREITSEV-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.32
Rot. Bonds5

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

4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine (PubChem CID 15451746) has the molecular formula C31H27F2NO4 and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine.

Molecular Properties

Compound Name4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine
PubChem CID15451746
Molecular FormulaC31H27F2NO4
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Name4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine
SMILESCOc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1F
InChIInChI=1S/C31H27F2NO4/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)38-31)34-13-15-37-16-14-34/h3-12,17-19H,13-16H2,1-2H3
InChIKeyJPASYLQREITSEV-UHFFFAOYSA-N
XLogP6.32
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.32
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]morpholine?
The IUPAC name of 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine (CID 15451746) is 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine.
What is the SMILES notation for 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine?
The canonical SMILES for 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine is COc1ccc(C2(c3ccc(OC)c(F)c3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1F.
What is the InChIKey of 4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine?
The InChIKey is JPASYLQREITSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2NO4/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)38-31)34-13-15-37-16-14-34/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]morpholine?
4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]morpholine has a molecular weight of 515.56 g/mol, XLogP of 6.32, 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]morpholine is sourced from PubChem (CID 15451746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).