methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate

C21H24FNO5 — CID 59219271

IUPACmethyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1F
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(25)23-12-14-11-13(9-10-17(14)26-4)15-7-6-8-16(18(15)22)19(24)27-5/h6-11H,12H2,1-5H3,(H,23,25)
InChIKeyPYYYKDCPNDIQMJ-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.31
Rot. Bonds5

About methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate

methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate (PubChem CID 59219271) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
PubChem CID59219271
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Namemethyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1F
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(25)23-12-14-11-13(9-10-17(14)26-4)15-7-6-8-16(18(15)22)19(24)27-5/h6-11H,12H2,1-5H3,(H,23,25)
InChIKeyPYYYKDCPNDIQMJ-UHFFFAOYSA-N
XLogP4.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate with MolForge

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Related Compounds

[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate
CID 139993960
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
ethyl 3-[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]propanoate
CID 59219235
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63989406
2,4-dichloro-N-[[5-(2-fluoro-3-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092722
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate
CID 101362622

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate (CID 59219271) is methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(OC)c(CNC(=O)OC(C)(C)C)c2)c1F.
What is the InChIKey of methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
The InChIKey is PYYYKDCPNDIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-21(2,3)28-20(25)23-12-14-11-13(9-10-17(14)26-4)15-7-6-8-16(18(15)22)19(24)27-5/h6-11H,12H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate?
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate has a molecular weight of 389.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 59219271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).