methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate

C19H15Cl3O3 — CID 146184857

IUPACmethyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(O)c2cc(Cl)ccc2CC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3O3/c1-25-19(24)17-12(7-11-3-5-14(21)9-16(11)22)6-10-2-4-13(20)8-15(10)18(17)23/h2-5,8-9,12,23H,6-7H2,1H3
InChIKeyLHSFMSJQMIQBTD-UHFFFAOYSA-N
MW397.69 g/mol
LogP5.50
Rot. Bonds3

About methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate

methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 146184857) has the molecular formula C19H15Cl3O3 and a molecular weight of 397.69 g/mol. Its IUPAC name is methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate
PubChem CID146184857
Molecular FormulaC19H15Cl3O3
Molecular Weight397.69 g/mol
Exact Mass396.01
IUPAC Namemethyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(O)c2cc(Cl)ccc2CC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3O3/c1-25-19(24)17-12(7-11-3-5-14(21)9-16(11)22)6-10-2-4-13(20)8-15(10)18(17)23/h2-5,8-9,12,23H,6-7H2,1H3
InChIKeyLHSFMSJQMIQBTD-UHFFFAOYSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate
CID 23500784
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
2-(2,4-dichlorophenyl)-N-methoxy-N-methylacetamide
CID 18445352
dimethyl 5-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 4810799
methyl 2-[(2,4-dichlorophenyl)methylsulfonyloxy]-2-methylpropanoate
CID 22592997
4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
CID 83196907
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
2-(2,4-dichlorophenyl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetamide
CID 46469925
tert-butyl N-[3-[(2,4-dichlorophenyl)methylamino]cyclobutyl]carbamate
CID 107238824
fluoro 2-(2,4-dichlorophenyl)acetate
CID 144704595
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate (CID 146184857) is methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate is COC(=O)C1=C(O)c2cc(Cl)ccc2CC1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is LHSFMSJQMIQBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3O3/c1-25-19(24)17-12(7-11-3-5-14(21)9-16(11)22)6-10-2-4-13(20)8-15(10)18(17)23/h2-5,8-9,12,23H,6-7H2,1H3.
What are the key properties of methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate?
methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 397.69 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 146184857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).