methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

C27H28FNO5 — CID 169210291

IUPACmethyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3cccc4cccc(F)c34)cc2C1
InChIInChI=1S/C27H28FNO5/c1-26(2,3)34-25(31)29-27(24(30)32-4)14-13-17-11-12-20(15-19(17)16-27)33-22-10-6-8-18-7-5-9-21(28)23(18)22/h5-12,15H,13-14,16H2,1-4H3,(H,29,31)
InChIKeyPQWCNMLNAPQJHA-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.70
Rot. Bonds4

About methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210291) has the molecular formula C27H28FNO5 and a molecular weight of 465.52 g/mol. Its IUPAC name is methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210291
Molecular FormulaC27H28FNO5
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Namemethyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3cccc4cccc(F)c34)cc2C1
InChIInChI=1S/C27H28FNO5/c1-26(2,3)34-25(31)29-27(24(30)32-4)14-13-17-11-12-20(15-19(17)16-27)33-22-10-6-8-18-7-5-9-21(28)23(18)22/h5-12,15H,13-14,16H2,1-4H3,(H,29,31)
InChIKeyPQWCNMLNAPQJHA-UHFFFAOYSA-N
XLogP5.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210291) is methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3cccc4cccc(F)c34)cc2C1.
What is the InChIKey of methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is PQWCNMLNAPQJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO5/c1-26(2,3)34-25(31)29-27(24(30)32-4)14-13-17-11-12-20(15-19(17)16-27)33-22-10-6-8-18-7-5-9-21(28)23(18)22/h5-12,15H,13-14,16H2,1-4H3,(H,29,31).
What are the key properties of methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).