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

C29H29ClFNO5 — CID 169210253

IUPACmethyl 7-[2-(2-chloro-3-fluorophenyl)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(F)c3Cl)cc2C1
InChIInChI=1S/C29H29ClFNO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)15-14-18-12-13-20(16-19(18)17-29)36-24-11-6-5-8-21(24)22-9-7-10-23(31)25(22)30/h5-13,16H,14-15,17H2,1-4H3,(H,32,34)
InChIKeySTKMHAAYHYKAJV-UHFFFAOYSA-N
MW526.00 g/mol
LogP6.86
Rot. Bonds5

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

methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 169210253) has the molecular formula C29H29ClFNO5 and a molecular weight of 526.00 g/mol. Its IUPAC name is methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID169210253
Molecular FormulaC29H29ClFNO5
Molecular Weight526.00 g/mol
Exact Mass525.17
IUPAC Namemethyl 7-[2-(2-chloro-3-fluorophenyl)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(F)c3Cl)cc2C1
InChIInChI=1S/C29H29ClFNO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)15-14-18-12-13-20(16-19(18)17-29)36-24-11-6-5-8-21(24)22-9-7-10-23(31)25(22)30/h5-13,16H,14-15,17H2,1-4H3,(H,32,34)
InChIKeySTKMHAAYHYKAJV-UHFFFAOYSA-N
XLogP6.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-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
2-amino-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210201
methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210203
methyl 7-[2-(2-fluoro-3-methylphenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210231
2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210232
methyl 7-[2-(2-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210244
methyl 7-[2-(2,4-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210256
methyl 7-[2-(3,5-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210275
methyl 7-(8-fluoronaphthalen-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210291
methyl 7-[2-(2,3-difluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210294
2-amino-7-[2-(2-chloro-3-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210297
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[2-[4-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210299

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 169210253) is methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-[2-(2-chloro-3-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(Oc3ccccc3-c3cccc(F)c3Cl)cc2C1.
What is the InChIKey of methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is STKMHAAYHYKAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFNO5/c1-28(2,3)37-27(34)32-29(26(33)35-4)15-14-18-12-13-20(16-19(18)17-29)36-24-11-6-5-8-21(24)22-9-7-10-23(31)25(22)30/h5-13,16H,14-15,17H2,1-4H3,(H,32,34).
What are the key properties of methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 526.00 g/mol, XLogP of 6.86, 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-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 169210253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).