ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate

C18H20ClNO3 — CID 118675481

IUPACethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate
SMILESCCOC(=O)NCC(c1ccc(Cl)cc1)C(O)c1ccccc1
InChIInChI=1S/C18H20ClNO3/c1-2-23-18(22)20-12-16(13-8-10-15(19)11-9-13)17(21)14-6-4-3-5-7-14/h3-11,16-17,21H,2,12H2,1H3,(H,20,22)
InChIKeyPMHPBPLEBRPTLI-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.90
Rot. Bonds6

About ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate

ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate (PubChem CID 118675481) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate
PubChem CID118675481
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Nameethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate
SMILESCCOC(=O)NCC(c1ccc(Cl)cc1)C(O)c1ccccc1
InChIInChI=1S/C18H20ClNO3/c1-2-23-18(22)20-12-16(13-8-10-15(19)11-9-13)17(21)14-6-4-3-5-7-14/h3-11,16-17,21H,2,12H2,1H3,(H,20,22)
InChIKeyPMHPBPLEBRPTLI-UHFFFAOYSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-(3-hydroxy-3-naphthalen-1-yl-2-phenylpropyl)carbamate
CID 131740477
[(2S,3R)-2-(3,4-dichlorophenyl)-3-hydroxy-3-phenylpropyl]carbamic acid
CID 118675734
ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
CID 23249797
ethyl N-[[1-(4-chlorophenyl)-2-hydroxy-2-phenylethylidene]amino]carbamate
CID 139609028
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
1,2-dichlorobenzene;ethyl N-ethylcarbamate
CID 174679223
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate (CID 118675481) is ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate is CCOC(=O)NCC(c1ccc(Cl)cc1)C(O)c1ccccc1.
What is the InChIKey of ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate?
The InChIKey is PMHPBPLEBRPTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-2-23-18(22)20-12-16(13-8-10-15(19)11-9-13)17(21)14-6-4-3-5-7-14/h3-11,16-17,21H,2,12H2,1H3,(H,20,22).
What are the key properties of ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate?
ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate has a molecular weight of 333.82 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-chlorophenyl)-3-hydroxy-3-phenylpropyl]carbamate is sourced from PubChem (CID 118675481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).