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

C30H29F3N2O5 — CID 139992536

IUPAC6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)oc2cc(OCCCCCCOC(=O)c3cc(N)cc(N)c3)ccc2c1=O
InChIInChI=1S/C30H29F3N2O5/c1-18-27(36)25-11-10-24(17-26(25)40-28(18)19-6-8-21(9-7-19)30(31,32)33)38-12-4-2-3-5-13-39-29(37)20-14-22(34)16-23(35)15-20/h6-11,14-17H,2-5,12-13,34-35H2,1H3
InChIKeyKZMCTSZBPZIRGL-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.75
Rot. Bonds10

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

6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate (PubChem CID 139992536) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
PubChem CID139992536
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)oc2cc(OCCCCCCOC(=O)c3cc(N)cc(N)c3)ccc2c1=O
InChIInChI=1S/C30H29F3N2O5/c1-18-27(36)25-11-10-24(17-26(25)40-28(18)19-6-8-21(9-7-19)30(31,32)33)38-12-4-2-3-5-13-39-29(37)20-14-22(34)16-23(35)15-20/h6-11,14-17H,2-5,12-13,34-35H2,1H3
InChIKeyKZMCTSZBPZIRGL-UHFFFAOYSA-N
XLogP6.75
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.75
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-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
CID 139992709
6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992609
6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992522
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992479
8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
CID 164597371
2,3-dimethyl-7-pentoxychromen-4-one
CID 86159504
7-hydroxy-2-(4-methoxyphenyl)-3-methylchromen-4-one
CID 139992853
decyl 3,5-diaminobenzoate
CID 22501528
6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
The IUPAC name of 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate (CID 139992536) is 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate.
What is the SMILES notation for 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
The canonical SMILES for 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate is Cc1c(-c2ccc(C(F)(F)F)cc2)oc2cc(OCCCCCCOC(=O)c3cc(N)cc(N)c3)ccc2c1=O.
What is the InChIKey of 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
The InChIKey is KZMCTSZBPZIRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-18-27(36)25-11-10-24(17-26(25)40-28(18)19-6-8-21(9-7-19)30(31,32)33)38-12-4-2-3-5-13-39-29(37)20-14-22(34)16-23(35)15-20/h6-11,14-17H,2-5,12-13,34-35H2,1H3.
What are the key properties of 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate?
6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate has a molecular weight of 554.57 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate is sourced from PubChem (CID 139992536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).