methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

C29H30FNO5 — CID 169210196

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

methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210196) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
• PubChem CID: 169210196
• Molecular Formula: C29H30FNO5
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
• SMILES: COC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3cccc(-c4ccc(F)cc4)c3)cc2C1
• InChI: InChI=1S/C29H30FNO5/c1-28(2,3)36-27(33)31-29(26(32)34-4)15-14-20-10-13-25(17-22(20)18-29)35-24-7-5-6-21(16-24)19-8-11-23(30)12-9-19/h5-13,16-17H,14-15,18H2,1-4H3,(H,31,33)
• InChIKey: VOJACCZFBJKGMU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?

The IUPAC name of methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210196) is methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

What is the SMILES notation for methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?

The canonical SMILES for methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3cccc(-c4ccc(F)cc4)c3)cc2C1.

What is the InChIKey of methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?

The InChIKey is VOJACCZFBJKGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-28(2,3)36-27(33)31-29(26(32)34-4)15-14-20-10-13-25(17-22(20)18-29)35-24-7-5-6-21(16-24)19-8-11-23(30)12-9-19/h5-13,16-17H,14-15,18H2,1-4H3,(H,31,33).

What are the key properties of methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?

methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 491.56 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).