ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate

C20H26FNO4 — CID 59411701

IUPACethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(NC(=O)OC(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C20H26FNO4/c1-5-25-18(23)14-8-6-13(7-9-14)15-10-11-17(16(21)12-15)22-19(24)26-20(2,3)4/h6,10-12,14H,5,7-9H2,1-4H3,(H,22,24)
InChIKeyBSGDMSUTFSNRTB-UHFFFAOYSA-N
MW363.43 g/mol
LogP4.92
Rot. Bonds4

About ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate

ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 59411701) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate
PubChem CID59411701
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(NC(=O)OC(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C20H26FNO4/c1-5-25-18(23)14-8-6-13(7-9-14)15-10-11-17(16(21)12-15)22-19(24)26-20(2,3)4/h6,10-12,14H,5,7-9H2,1-4H3,(H,22,24)
InChIKeyBSGDMSUTFSNRTB-UHFFFAOYSA-N
XLogP4.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate (CID 59411701) is ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2ccc(NC(=O)OC(C)(C)C)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is BSGDMSUTFSNRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-5-25-18(23)14-8-6-13(7-9-14)15-10-11-17(16(21)12-15)22-19(24)26-20(2,3)4/h6,10-12,14H,5,7-9H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 59411701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).