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

C27H29NO5 — CID 169210407

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccc4ccccc4c3)cc2C1
InChIInChI=1S/C27H29NO5/c1-26(2,3)33-25(30)28-27(24(29)31-4)14-13-19-10-12-23(16-21(19)17-27)32-22-11-9-18-7-5-6-8-20(18)15-22/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,30)
InChIKeyVGRSQBKTWIXXJZ-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.56
Rot. Bonds4

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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210407) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210407
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccc4ccccc4c3)cc2C1
InChIInChI=1S/C27H29NO5/c1-26(2,3)33-25(30)28-27(24(29)31-4)14-13-19-10-12-23(16-21(19)17-27)32-22-11-9-18-7-5-6-8-20(18)15-22/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,30)
InChIKeyVGRSQBKTWIXXJZ-UHFFFAOYSA-N
XLogP5.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 7-[3-(4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210196
methyl 7-[2-(4-chlorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210290
methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 170250197
2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(3-pyridin-2-ylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210386
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
2-amino-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210308
2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107867
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
methyl 2-(cyclopropylmethylamino)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 115510796
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
CID 101176422
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210407) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccc4ccccc4c3)cc2C1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is VGRSQBKTWIXXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-26(2,3)33-25(30)28-27(24(29)31-4)14-13-19-10-12-23(16-21(19)17-27)32-22-11-9-18-7-5-6-8-20(18)15-22/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,30).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-naphthalen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).