methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate

C21H17Cl2NO5 — CID 67479446

IUPACmethyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cccc(CO)c2)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C21H17Cl2NO5/c1-28-21(27)14-6-13-7-15(22)9-17(23)20(13)18(8-14)29-11-19(26)24-16-4-2-3-12(5-16)10-25/h2-9,25H,10-11H2,1H3,(H,24,26)
InChIKeyUOLPHHIMMXSIOQ-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.44
Rot. Bonds6

About methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate

methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate (PubChem CID 67479446) has the molecular formula C21H17Cl2NO5 and a molecular weight of 434.28 g/mol. Its IUPAC name is methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate
PubChem CID67479446
Molecular FormulaC21H17Cl2NO5
Molecular Weight434.28 g/mol
Exact Mass433.05
IUPAC Namemethyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OCC(=O)Nc2cccc(CO)c2)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C21H17Cl2NO5/c1-28-21(27)14-6-13-7-15(22)9-17(23)20(13)18(8-14)29-11-19(26)24-16-4-2-3-12(5-16)10-25/h2-9,25H,10-11H2,1H3,(H,24,26)
InChIKeyUOLPHHIMMXSIOQ-UHFFFAOYSA-N
XLogP4.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5,7-dichloro-4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]-2-oxoethoxy]naphthalene-2-carboxylate
CID 67479565
2-(2,5-dichlorophenoxy)-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60703773
methyl 4-[(2-anilino-2-oxoethyl)amino]-5,7-dichloronaphthalene-2-carboxylate
CID 71283497
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(3-chlorophenyl)acetamide
CID 114320702
N-(3-chlorophenyl)-2-[2-fluoro-4-(hydroxymethyl)phenoxy]acetamide
CID 107690723
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
N-[3-(hydroxymethyl)phenyl]-2-(4-methylphenoxy)acetamide
CID 60629869
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
N-(3-ethylphenyl)-2-(2-hydroxyphenoxy)acetamide
CID 78770107
2-(4-chlorophenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 1014420

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
The IUPAC name of methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate (CID 67479446) is methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
The canonical SMILES for methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate is COC(=O)c1cc(OCC(=O)Nc2cccc(CO)c2)c2c(Cl)cc(Cl)cc2c1.
What is the InChIKey of methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
The InChIKey is UOLPHHIMMXSIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO5/c1-28-21(27)14-6-13-7-15(22)9-17(23)20(13)18(8-14)29-11-19(26)24-16-4-2-3-12(5-16)10-25/h2-9,25H,10-11H2,1H3,(H,24,26).
What are the key properties of methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate?
methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dichloro-4-[2-[3-(hydroxymethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 67479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).