ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate

C23H26FNO4 — CID 59411702

IUPACethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H26FNO4/c1-2-28-22(26)18-10-8-17(9-11-18)19-12-13-21(20(24)14-19)25-23(27)29-15-16-6-4-3-5-7-16/h3-7,12-14,17-18H,2,8-11,15H2,1H3,(H,25,27)
InChIKeyHHHGWYURXYOBJV-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.41
Rot. Bonds6

About ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate

ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate (PubChem CID 59411702) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
PubChem CID59411702
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Nameethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H26FNO4/c1-2-28-22(26)18-10-8-17(9-11-18)19-12-13-21(20(24)14-19)25-23(27)29-15-16-6-4-3-5-7-16/h3-7,12-14,17-18H,2,8-11,15H2,1H3,(H,25,27)
InChIKeyHHHGWYURXYOBJV-UHFFFAOYSA-N
XLogP5.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.41
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-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate (CID 59411702) is ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc(NC(=O)OCc3ccccc3)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
The InChIKey is HHHGWYURXYOBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-2-28-22(26)18-10-8-17(9-11-18)19-12-13-21(20(24)14-19)25-23(27)29-15-16-6-4-3-5-7-16/h3-7,12-14,17-18H,2,8-11,15H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate?
ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 5.41, 6 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-(phenylmethoxycarbonylamino)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59411702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).