ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

C25H22F3NO6 — CID 58007971

IUPACethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22F3NO6/c1-2-33-24(30)14-8-20-15-19(18-5-11-22(12-6-18)35-25(26,27)28)7-13-23(20)34-16-17-3-9-21(10-4-17)29(31)32/h3-7,9-13,15H,2,8,14,16H2,1H3
InChIKeyLHLLQFLHCBWDIG-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.24
Rot. Bonds10

About ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate

ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (PubChem CID 58007971) has the molecular formula C25H22F3NO6 and a molecular weight of 489.45 g/mol. Its IUPAC name is ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
PubChem CID58007971
Molecular FormulaC25H22F3NO6
Molecular Weight489.45 g/mol
Exact Mass489.14
IUPAC Nameethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22F3NO6/c1-2-33-24(30)14-8-20-15-19(18-5-11-22(12-6-18)35-25(26,27)28)7-13-23(20)34-16-17-3-9-21(10-4-17)29(31)32/h3-7,9-13,15H,2,8,14,16H2,1H3
InChIKeyLHLLQFLHCBWDIG-UHFFFAOYSA-N
XLogP6.24
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
CID 58007904
3-[2-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 67444349
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008144
ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
CID 134632420
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (CID 58007971) is ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is CCOC(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The InChIKey is LHLLQFLHCBWDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO6/c1-2-33-24(30)14-8-20-15-19(18-5-11-22(12-6-18)35-25(26,27)28)7-13-23(20)34-16-17-3-9-21(10-4-17)29(31)32/h3-7,9-13,15H,2,8,14,16H2,1H3.
What are the key properties of ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate has a molecular weight of 489.45 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is sourced from PubChem (CID 58007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).