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

C30H32FNO5 — CID 169210231

IUPACmethyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3cccc(C)c3F)cc2C1
InChIInChI=1S/C30H32FNO5/c1-19-9-8-11-24(26(19)31)23-10-6-7-12-25(23)36-22-14-13-20-15-16-30(27(33)35-5,18-21(20)17-22)32-28(34)37-29(2,3)4/h6-14,17H,15-16,18H2,1-5H3,(H,32,34)
InChIKeyQSKJFNGXQUIBTC-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.52
Rot. Bonds5

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

methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210231) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210231
Molecular FormulaC30H32FNO5
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Namemethyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3cccc(C)c3F)cc2C1
InChIInChI=1S/C30H32FNO5/c1-19-9-8-11-24(26(19)31)23-10-6-7-12-25(23)36-22-14-13-20-15-16-30(27(33)35-5,18-21(20)17-22)32-28(34)37-29(2,3)4/h6-14,17H,15-16,18H2,1-5H3,(H,32,34)
InChIKeyQSKJFNGXQUIBTC-UHFFFAOYSA-N
XLogP6.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210231) is methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-[2-(2-fluoro-3-methylphenyl)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(Oc3ccccc3-c3cccc(C)c3F)cc2C1.
What is the InChIKey of methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is QSKJFNGXQUIBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-19-9-8-11-24(26(19)31)23-10-6-7-12-25(23)36-22-14-13-20-15-16-30(27(33)35-5,18-21(20)17-22)32-28(34)37-29(2,3)4/h6-14,17H,15-16,18H2,1-5H3,(H,32,34).
What are the key properties of methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).