methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate

C21H19BrClNO3 — CID 139467401

IUPACmethyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC2(C#N)CCCc3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C21H19BrClNO3/c1-26-20(25)10-14-4-7-19(18(22)9-14)27-13-21(12-24)8-2-3-15-5-6-16(23)11-17(15)21/h4-7,9,11H,2-3,8,10,13H2,1H3
InChIKeyNSNCOWPWTXDFKZ-UHFFFAOYSA-N
MW448.74 g/mol
LogP4.99
Rot. Bonds5

About methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate

methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate (PubChem CID 139467401) has the molecular formula C21H19BrClNO3 and a molecular weight of 448.74 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate
PubChem CID139467401
Molecular FormulaC21H19BrClNO3
Molecular Weight448.74 g/mol
Exact Mass447.02
IUPAC Namemethyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC2(C#N)CCCc3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C21H19BrClNO3/c1-26-20(25)10-14-4-7-19(18(22)9-14)27-13-21(12-24)8-2-3-15-5-6-16(23)11-17(15)21/h4-7,9,11H,2-3,8,10,13H2,1H3
InChIKeyNSNCOWPWTXDFKZ-UHFFFAOYSA-N
XLogP4.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate
CID 103272407
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 114964656
(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
CID 26213000
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675
1-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974430
methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
CID 17401669
4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497181
methyl 2-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-fluorophenyl]acetate
CID 75452408
2-(5-chloro-2-methoxyphenyl)-N-(1-cyanocyclopentyl)acetamide
CID 86913686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate (CID 139467401) is methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC2(C#N)CCCc3ccc(Cl)cc32)c(Br)c1.
What is the InChIKey of methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate?
The InChIKey is NSNCOWPWTXDFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO3/c1-26-20(25)10-14-4-7-19(18(22)9-14)27-13-21(12-24)8-2-3-15-5-6-16(23)11-17(15)21/h4-7,9,11H,2-3,8,10,13H2,1H3.
What are the key properties of methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate?
methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate has a molecular weight of 448.74 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-[(7-chloro-1-cyano-3,4-dihydro-2H-naphthalen-1-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 139467401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).