ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate

C21H17F2NO4 — CID 169223545

IUPACethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C21H17F2NO4/c1-2-27-20(25)16-10-17(22)18(23)11-19(16)24-21(26)28-12-13-7-8-14-5-3-4-6-15(14)9-13/h3-11H,2,12H2,1H3,(H,24,26)
InChIKeyQRRDYLICNNRTMN-UHFFFAOYSA-N
MW385.37 g/mol
LogP5.04
Rot. Bonds5

About ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate

ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate (PubChem CID 169223545) has the molecular formula C21H17F2NO4 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
PubChem CID169223545
Molecular FormulaC21H17F2NO4
Molecular Weight385.37 g/mol
Exact Mass385.11
IUPAC Nameethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C21H17F2NO4/c1-2-27-20(25)16-10-17(22)18(23)11-19(16)24-21(26)28-12-13-7-8-14-5-3-4-6-15(14)9-13/h3-11H,2,12H2,1H3,(H,24,26)
InChIKeyQRRDYLICNNRTMN-UHFFFAOYSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223474
methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
CID 169223401
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
CID 169223553
methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223463
ethyl 2,6-dimethyl-5-(phenylmethoxycarbonylamino)pyridine-3-carboxylate
CID 4860708
methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
ethyl 2-[(4-aminophenyl)methoxycarbonylamino]-4,5-dimethoxybenzoate
CID 11014212
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
methyl 2-[(2,3-dichlorophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223403

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
The IUPAC name of ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate (CID 169223545) is ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate.
What is the SMILES notation for ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
The canonical SMILES for ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate is CCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
The InChIKey is QRRDYLICNNRTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4/c1-2-27-20(25)16-10-17(22)18(23)11-19(16)24-21(26)28-12-13-7-8-14-5-3-4-6-15(14)9-13/h3-11H,2,12H2,1H3,(H,24,26).
What are the key properties of ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate?
ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate has a molecular weight of 385.37 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate is sourced from PubChem (CID 169223545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).