1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate

C20H20Cl3NO2 — CID 126702708

IUPAC1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
SMILESCC(Cl)OC(=O)N(C)C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H20Cl3NO2/c1-12(21)26-20(25)24(2)19-10-8-14(15-5-3-4-6-16(15)19)13-7-9-17(22)18(23)11-13/h3-7,9,11-12,14,19H,8,10H2,1-2H3/t12?,14-,19?/m0/s1
InChIKeyVQNYMICPHQITQL-MMSRSVNZSA-N
MW412.74 g/mol
LogP6.61
Rot. Bonds3

About 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate

1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate (PubChem CID 126702708) has the molecular formula C20H20Cl3NO2 and a molecular weight of 412.74 g/mol. Its IUPAC name is 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
PubChem CID126702708
Molecular FormulaC20H20Cl3NO2
Molecular Weight412.74 g/mol
Exact Mass411.06
IUPAC Name1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
SMILESCC(Cl)OC(=O)N(C)C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H20Cl3NO2/c1-12(21)26-20(25)24(2)19-10-8-14(15-5-3-4-6-16(15)19)13-7-9-17(22)18(23)11-13/h3-7,9,11-12,14,19H,8,10H2,1-2H3/t12?,14-,19?/m0/s1
InChIKeyVQNYMICPHQITQL-MMSRSVNZSA-N
XLogP6.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The IUPAC name of 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate (CID 126702708) is 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate.
What is the SMILES notation for 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The canonical SMILES for 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate is CC(Cl)OC(=O)N(C)C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The InChIKey is VQNYMICPHQITQL-MMSRSVNZSA-N. The full InChI is InChI=1S/C20H20Cl3NO2/c1-12(21)26-20(25)24(2)19-10-8-14(15-5-3-4-6-16(15)19)13-7-9-17(22)18(23)11-13/h3-7,9,11-12,14,19H,8,10H2,1-2H3/t12?,14-,19?/m0/s1.
What are the key properties of 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate has a molecular weight of 412.74 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate is sourced from PubChem (CID 126702708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).