5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid

C26H30F3NO8 — CID 123143353

IUPAC5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid
SMILESCc1c(OC(F)(F)F)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C26H30F3NO8/c1-15-18(36-26(27,28)29)13-17(20(19(15)21(31)32)35-14-16-11-9-8-10-12-16)30(22(33)37-24(2,3)4)23(34)38-25(5,6)7/h8-13H,14H2,1-7H3,(H,31,32)
InChIKeyVMTJWVLTWBMIKE-UHFFFAOYSA-N
MW541.52 g/mol
LogP6.85
Rot. Bonds6

About 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid

5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid (PubChem CID 123143353) has the molecular formula C26H30F3NO8 and a molecular weight of 541.52 g/mol. Its IUPAC name is 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid
PubChem CID123143353
Molecular FormulaC26H30F3NO8
Molecular Weight541.52 g/mol
Exact Mass541.19
IUPAC Name5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid
SMILESCc1c(OC(F)(F)F)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C26H30F3NO8/c1-15-18(36-26(27,28)29)13-17(20(19(15)21(31)32)35-14-16-11-9-8-10-12-16)30(22(33)37-24(2,3)4)23(34)38-25(5,6)7/h8-13H,14H2,1-7H3,(H,31,32)
InChIKeyVMTJWVLTWBMIKE-UHFFFAOYSA-N
XLogP6.85
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid (CID 123143353) is 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid is Cc1c(OC(F)(F)F)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid?
The InChIKey is VMTJWVLTWBMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO8/c1-15-18(36-26(27,28)29)13-17(20(19(15)21(31)32)35-14-16-11-9-8-10-12-16)30(22(33)37-24(2,3)4)23(34)38-25(5,6)7/h8-13H,14H2,1-7H3,(H,31,32).
What are the key properties of 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid?
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid has a molecular weight of 541.52 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 123143353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).