methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate

C26H26F2N2O4 — CID 155012478

IUPACmethyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)Nc2cc(C)c(-c3ccccc3OC(F)F)c(C)c2)cc1
InChIInChI=1S/C26H26F2N2O4/c1-16-12-20(13-17(2)24(16)21-6-4-5-7-22(21)34-25(27)28)30-26(32)29-15-19-10-8-18(9-11-19)14-23(31)33-3/h4-13,25H,14-15H2,1-3H3,(H2,29,30,32)
InChIKeyYQUICVGOUQQRHP-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.61
Rot. Bonds8

About methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate

methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate (PubChem CID 155012478) has the molecular formula C26H26F2N2O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate
PubChem CID155012478
Molecular FormulaC26H26F2N2O4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Namemethyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)Nc2cc(C)c(-c3ccccc3OC(F)F)c(C)c2)cc1
InChIInChI=1S/C26H26F2N2O4/c1-16-12-20(13-17(2)24(16)21-6-4-5-7-22(21)34-25(27)28)30-26(32)29-15-19-10-8-18(9-11-19)14-23(31)33-3/h4-13,25H,14-15H2,1-3H3,(H2,29,30,32)
InChIKeyYQUICVGOUQQRHP-UHFFFAOYSA-N
XLogP5.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate with MolForge

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Related Compounds

CID 44158600
CID 44158600
CID 138583935
CID 138583935
CID 138583953
CID 138583953
CID 138600520
CID 138600520
CID 138600559
CID 138600559
CID 139409297
CID 139409297
CID 70689617
CID 70689617
CID 162665636
CID 162665636
CID 162666013
CID 162666013
CID 162673836
CID 162673836
CID 162674830
CID 162674830
CID 138583927
CID 138583927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate (CID 155012478) is methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)Nc2cc(C)c(-c3ccccc3OC(F)F)c(C)c2)cc1.
What is the InChIKey of methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate?
The InChIKey is YQUICVGOUQQRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O4/c1-16-12-20(13-17(2)24(16)21-6-4-5-7-22(21)34-25(27)28)30-26(32)29-15-19-10-8-18(9-11-19)14-23(31)33-3/h4-13,25H,14-15H2,1-3H3,(H2,29,30,32).
What are the key properties of methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate?
methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate has a molecular weight of 468.50 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 155012478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).