methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C18H17Cl2NO2 — CID 85354377

IUPACmethyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCOC(=O)NC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H17Cl2NO2/c1-23-18(22)21-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(19)16(20)10-11/h2-6,8,10,12,17H,7,9H2,1H3,(H,21,22)
InChIKeyLKMKCMIAITWYTB-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.32
Rot. Bonds2

About methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 85354377) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID85354377
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Namemethyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCOC(=O)NC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H17Cl2NO2/c1-23-18(22)21-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(19)16(20)10-11/h2-6,8,10,12,17H,7,9H2,1H3,(H,21,22)
InChIKeyLKMKCMIAITWYTB-UHFFFAOYSA-N
XLogP5.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 85354377) is methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is COC(=O)NC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is LKMKCMIAITWYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c1-23-18(22)21-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(19)16(20)10-11/h2-6,8,10,12,17H,7,9H2,1H3,(H,21,22).
What are the key properties of methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 350.25 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 85354377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).