methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

C29H29F2NO5 — CID 169210275

IUPACmethyl 7-[2-(3,5-difluorophenyl)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-c3cc(F)cc(F)c3)cc2C1
InChIInChI=1S/C29H29F2NO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)12-11-18-9-10-23(15-20(18)17-29)36-25-8-6-5-7-24(25)19-13-21(30)16-22(31)14-19/h5-10,13-16H,11-12,17H2,1-4H3,(H,32,34)
InChIKeyPLZAEGNDKCHUFX-UHFFFAOYSA-N
MW509.55 g/mol
LogP6.35
Rot. Bonds5

About methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210275) has the molecular formula C29H29F2NO5 and a molecular weight of 509.55 g/mol. Its IUPAC name is methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210275
Molecular FormulaC29H29F2NO5
Molecular Weight509.55 g/mol
Exact Mass509.20
IUPAC Namemethyl 7-[2-(3,5-difluorophenyl)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-c3cc(F)cc(F)c3)cc2C1
InChIInChI=1S/C29H29F2NO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)12-11-18-9-10-23(15-20(18)17-29)36-25-8-6-5-7-24(25)19-13-21(30)16-22(31)14-19/h5-10,13-16H,11-12,17H2,1-4H3,(H,32,34)
InChIKeyPLZAEGNDKCHUFX-UHFFFAOYSA-N
XLogP6.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210275) is methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-[2-(3,5-difluorophenyl)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-c3cc(F)cc(F)c3)cc2C1.
What is the InChIKey of methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is PLZAEGNDKCHUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)12-11-18-9-10-23(15-20(18)17-29)36-25-8-6-5-7-24(25)19-13-21(30)16-22(31)14-19/h5-10,13-16H,11-12,17H2,1-4H3,(H,32,34).
What are the key properties of methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).