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

C30H30F3NO5 — CID 169210299

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C30H30F3NO5/c1-28(2,3)39-27(36)34-29(26(35)37-4)16-15-19-11-14-23(17-21(19)18-29)38-25-8-6-5-7-24(25)20-9-12-22(13-10-20)30(31,32)33/h5-14,17H,15-16,18H2,1-4H3,(H,34,36)
InChIKeyCVTSEBPUSKJKFD-UHFFFAOYSA-N
MW541.57 g/mol
LogP7.09
Rot. Bonds5

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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210299) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210299
Molecular FormulaC30H30F3NO5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C30H30F3NO5/c1-28(2,3)39-27(36)34-29(26(35)37-4)16-15-19-11-14-23(17-21(19)18-29)38-25-8-6-5-7-24(25)20-9-12-22(13-10-20)30(31,32)33/h5-14,17H,15-16,18H2,1-4H3,(H,34,36)
InChIKeyCVTSEBPUSKJKFD-UHFFFAOYSA-N
XLogP7.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210299) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCc2ccc(Oc3ccccc3-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is CVTSEBPUSKJKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO5/c1-28(2,3)39-27(36)34-29(26(35)37-4)16-15-19-11-14-23(17-21(19)18-29)38-25-8-6-5-7-24(25)20-9-12-22(13-10-20)30(31,32)33/h5-14,17H,15-16,18H2,1-4H3,(H,34,36).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 541.57 g/mol, XLogP of 7.09, 5 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-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).