methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate

C26H25Cl2NO7 — CID 67479565

IUPACmethyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C26H25Cl2NO7/c1-26(2,3)36-23(31)14-34-19-7-5-18(6-8-19)29-22(30)13-35-21-11-16(25(32)33-4)9-15-10-17(27)12-20(28)24(15)21/h5-12H,13-14H2,1-4H3,(H,29,30)
InChIKeyNORNTVKUDKWLPE-UHFFFAOYSA-N
MW534.39 g/mol
LogP5.67
Rot. Bonds8

About methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate

methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate (PubChem CID 67479565) has the molecular formula C26H25Cl2NO7 and a molecular weight of 534.39 g/mol. Its IUPAC name is methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate
PubChem CID67479565
Molecular FormulaC26H25Cl2NO7
Molecular Weight534.39 g/mol
Exact Mass533.10
IUPAC Namemethyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C26H25Cl2NO7/c1-26(2,3)36-23(31)14-34-19-7-5-18(6-8-19)29-22(30)13-35-21-11-16(25(32)33-4)9-15-10-17(27)12-20(28)24(15)21/h5-12H,13-14H2,1-4H3,(H,29,30)
InChIKeyNORNTVKUDKWLPE-UHFFFAOYSA-N
XLogP5.67
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate
CID 67479446
methyl 4-[2-oxo-2-(2,4,6-trichloroanilino)ethoxy]benzoate
CID 7667580
N-(4-methoxyphenyl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 7275209
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
methyl 4-[[2-[2-(4-tert-butylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7855555
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
2-(4-acetamidophenoxy)-N-(3,4-dichlorophenyl)acetamide
CID 1296256
methyl 4-[[2-[2-(2-chloro-5-methylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7570532
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
CID 7128255
2-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 71417144

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
The IUPAC name of methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate (CID 67479565) is methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
The canonical SMILES for methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)c2c(Cl)cc(Cl)cc2c1.
What is the InChIKey of methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
The InChIKey is NORNTVKUDKWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO7/c1-26(2,3)36-23(31)14-34-19-7-5-18(6-8-19)29-22(30)13-35-21-11-16(25(32)33-4)9-15-10-17(27)12-20(28)24(15)21/h5-12H,13-14H2,1-4H3,(H,29,30).
What are the key properties of methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate has a molecular weight of 534.39 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 67479565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).