6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate

C29H27F3N2O5 — CID 139992709

IUPAC6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCOc2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)c1
InChIInChI=1S/C29H27F3N2O5/c30-29(31,32)20-7-5-18(6-8-20)26-17-25(35)24-10-9-23(16-27(24)39-26)37-11-3-1-2-4-12-38-28(36)19-13-21(33)15-22(34)14-19/h5-10,13-17H,1-4,11-12,33-34H2
InChIKeyQCVHMPNJACSHOM-UHFFFAOYSA-N
MW540.54 g/mol
LogP6.44
Rot. Bonds10

About 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate

6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate (PubChem CID 139992709) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
PubChem CID139992709
Molecular FormulaC29H27F3N2O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Name6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCOc2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)c1
InChIInChI=1S/C29H27F3N2O5/c30-29(31,32)20-7-5-18(6-8-20)26-17-25(35)24-10-9-23(16-27(24)39-26)37-11-3-1-2-4-12-38-28(36)19-13-21(33)15-22(34)14-19/h5-10,13-17H,1-4,11-12,33-34H2
InChIKeyQCVHMPNJACSHOM-UHFFFAOYSA-N
XLogP6.44
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
CID 139992536
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992479
6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992880
7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one
CID 53324174
2-(4-nonoxyphenyl)chromen-4-one
CID 10570795
2-(4-aminophenyl)-6-propoxychromen-4-one
CID 82046490
7-(aminomethoxy)-2-phenylchromen-4-one
CID 88981514
5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 10476419
4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid
CID 14052601
2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
CID 127036654
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 72697193
bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate
CID 86595691

Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
The IUPAC name of 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate (CID 139992709) is 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate.
What is the SMILES notation for 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
The canonical SMILES for 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCOc2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)c1.
What is the InChIKey of 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
The InChIKey is QCVHMPNJACSHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c30-29(31,32)20-7-5-18(6-8-20)26-17-25(35)24-10-9-23(16-27(24)39-26)37-11-3-1-2-4-12-38-28(36)19-13-21(33)15-22(34)14-19/h5-10,13-17H,1-4,11-12,33-34H2.
What are the key properties of 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate has a molecular weight of 540.54 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate is sourced from PubChem (CID 139992709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).