methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate

C18H19Cl2NO3 — CID 11417299

IUPACmethyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate
SMILESCOC(=O)NC(O)CCC(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO3/c1-24-18(23)21-17(22)10-8-14(12-5-3-2-4-6-12)13-7-9-15(19)16(20)11-13/h2-7,9,11,14,17,22H,8,10H2,1H3,(H,21,23)
InChIKeyKDDICPFHVPJQCZ-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.58
Rot. Bonds6

About methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate

methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate (PubChem CID 11417299) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate
PubChem CID11417299
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Namemethyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate
SMILESCOC(=O)NC(O)CCC(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO3/c1-24-18(23)21-17(22)10-8-14(12-5-3-2-4-6-12)13-7-9-15(19)16(20)11-13/h2-7,9,11,14,17,22H,8,10H2,1H3,(H,21,23)
InChIKeyKDDICPFHVPJQCZ-UHFFFAOYSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate?
The IUPAC name of methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate (CID 11417299) is methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate.
What is the SMILES notation for methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate?
The canonical SMILES for methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate is COC(=O)NC(O)CCC(c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate?
The InChIKey is KDDICPFHVPJQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-24-18(23)21-17(22)10-8-14(12-5-3-2-4-6-12)13-7-9-15(19)16(20)11-13/h2-7,9,11,14,17,22H,8,10H2,1H3,(H,21,23).
What are the key properties of methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate?
methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate has a molecular weight of 368.26 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate is sourced from PubChem (CID 11417299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).