ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate

C26H24F3NO6S — CID 86592648

IUPACethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H24F3NO6S/c1-2-35-24(31)22-16-21(12-13-23(22)36-17-19-6-4-3-5-7-19)37(33,34)20-10-8-18(9-11-20)14-15-30-25(32)26(27,28)29/h3-13,16H,2,14-15,17H2,1H3,(H,30,32)
InChIKeyVHFCQTXJBMKASV-UHFFFAOYSA-N
MW535.54 g/mol
LogP4.50
Rot. Bonds10

About ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate

ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate (PubChem CID 86592648) has the molecular formula C26H24F3NO6S and a molecular weight of 535.54 g/mol. Its IUPAC name is ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate
PubChem CID86592648
Molecular FormulaC26H24F3NO6S
Molecular Weight535.54 g/mol
Exact Mass535.13
IUPAC Nameethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H24F3NO6S/c1-2-35-24(31)22-16-21(12-13-23(22)36-17-19-6-4-3-5-7-19)37(33,34)20-10-8-18(9-11-20)14-15-30-25(32)26(27,28)29/h3-13,16H,2,14-15,17H2,1H3,(H,30,32)
InChIKeyVHFCQTXJBMKASV-UHFFFAOYSA-N
XLogP4.50
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate with MolForge

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Related Compounds

methyl 2-[2-methoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592679
[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] propanoate
CID 91089960
methyl 2-[2-hydroxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl]acetate
CID 86592680
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide
CID 87967671
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 11978994
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
ethyl 2-[(5-amino-2-phenylmethoxybenzoyl)amino]acetate;hydrochloride
CID 24838474
N-[2-[3-(benzylamino)-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21282392
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
CID 134215432
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate?
The IUPAC name of ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate (CID 86592648) is ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate.
What is the SMILES notation for ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate?
The canonical SMILES for ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate is CCOC(=O)c1cc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)ccc1OCc1ccccc1.
What is the InChIKey of ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate?
The InChIKey is VHFCQTXJBMKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO6S/c1-2-35-24(31)22-16-21(12-13-23(22)36-17-19-6-4-3-5-7-19)37(33,34)20-10-8-18(9-11-20)14-15-30-25(32)26(27,28)29/h3-13,16H,2,14-15,17H2,1H3,(H,30,32).
What are the key properties of ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate?
ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate has a molecular weight of 535.54 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate is sourced from PubChem (CID 86592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).