4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one

C35H32F3NO5 — CID 162663994

IUPAC4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one
SMILESCc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(CNCCc3ccccc3)Oc3ccccc3)ccc12
InChIInChI=1S/C35H32F3NO5/c1-24-31-17-16-29(21-33(31)43-34(40)32(24)20-26-12-14-28(15-13-26)44-35(36,37)38)41-23-30(42-27-10-6-3-7-11-27)22-39-19-18-25-8-4-2-5-9-25/h2-17,21,30,39H,18-20,22-23H2,1H3
InChIKeyKBZCFOJSTAHPOK-UHFFFAOYSA-N
MW603.64 g/mol
LogP7.25
Rot. Bonds13

About 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one

4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one (PubChem CID 162663994) has the molecular formula C35H32F3NO5 and a molecular weight of 603.64 g/mol. Its IUPAC name is 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one
PubChem CID162663994
Molecular FormulaC35H32F3NO5
Molecular Weight603.64 g/mol
Exact Mass603.22
IUPAC Name4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one
SMILESCc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(CNCCc3ccccc3)Oc3ccccc3)ccc12
InChIInChI=1S/C35H32F3NO5/c1-24-31-17-16-29(21-33(31)43-34(40)32(24)20-26-12-14-28(15-13-26)44-35(36,37)38)41-23-30(42-27-10-6-3-7-11-27)22-39-19-18-25-8-4-2-5-9-25/h2-17,21,30,39H,18-20,22-23H2,1H3
InChIKeyKBZCFOJSTAHPOK-UHFFFAOYSA-N
XLogP7.25
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
The IUPAC name of 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one (CID 162663994) is 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
The canonical SMILES for 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one is Cc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(CNCCc3ccccc3)Oc3ccccc3)ccc12.
What is the InChIKey of 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
The InChIKey is KBZCFOJSTAHPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5/c1-24-31-17-16-29(21-33(31)43-34(40)32(24)20-26-12-14-28(15-13-26)44-35(36,37)38)41-23-30(42-27-10-6-3-7-11-27)22-39-19-18-25-8-4-2-5-9-25/h2-17,21,30,39H,18-20,22-23H2,1H3.
What are the key properties of 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 603.64 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 162663994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).