[2-(1-chloroicosyl)phenyl] N-methylcarbamate

C28H48ClNO2 — CID 54095780

IUPAC[2-(1-chloroicosyl)phenyl] N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCCC(Cl)c1ccccc1OC(=O)NC
InChIInChI=1S/C28H48ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(29)25-22-20-21-24-27(25)32-28(31)30-2/h20-22,24,26H,3-19,23H2,1-2H3,(H,30,31)
InChIKeyMWZQMTCHAKESFB-UHFFFAOYSA-N
MW466.15 g/mol
LogP9.73
Rot. Bonds20

About [2-(1-chloroicosyl)phenyl] N-methylcarbamate

[2-(1-chloroicosyl)phenyl] N-methylcarbamate (PubChem CID 54095780) has the molecular formula C28H48ClNO2 and a molecular weight of 466.15 g/mol. Its IUPAC name is [2-(1-chloroicosyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(1-chloroicosyl)phenyl] N-methylcarbamate
PubChem CID54095780
Molecular FormulaC28H48ClNO2
Molecular Weight466.15 g/mol
Exact Mass465.34
IUPAC Name[2-(1-chloroicosyl)phenyl] N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCCC(Cl)c1ccccc1OC(=O)NC
InChIInChI=1S/C28H48ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(29)25-22-20-21-24-27(25)32-28(31)30-2/h20-22,24,26H,3-19,23H2,1-2H3,(H,30,31)
InChIKeyMWZQMTCHAKESFB-UHFFFAOYSA-N
XLogP9.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.15
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19588
[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate
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2-(2-ethoxyphenyl)octanoic acid
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[2-(2,3-dichloropropyl)phenyl] N-methylcarbamate
CID 54093839
1-chloro-1-(2-hexoxyphenyl)butan-2-one
CID 82160760
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
1-(2-ethoxyphenyl)-N-methyldecan-1-amine
CID 115533928
naphthalen-1-yl N-methylcarbamate
CID 23447097
[2-(methylcarbamoyloxy)benzoyl] 2-(methylcarbamoyloxy)benzenecarboperoxoate
CID 53245201
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(4-docosoxyphenyl) N-methylcarbamate
CID 172715138

Frequently Asked Questions

What is the IUPAC name of [2-(1-chloroicosyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-(1-chloroicosyl)phenyl] N-methylcarbamate (CID 54095780) is [2-(1-chloroicosyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-(1-chloroicosyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-(1-chloroicosyl)phenyl] N-methylcarbamate is CCCCCCCCCCCCCCCCCCCC(Cl)c1ccccc1OC(=O)NC.
What is the InChIKey of [2-(1-chloroicosyl)phenyl] N-methylcarbamate?
The InChIKey is MWZQMTCHAKESFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(29)25-22-20-21-24-27(25)32-28(31)30-2/h20-22,24,26H,3-19,23H2,1-2H3,(H,30,31).
What are the key properties of [2-(1-chloroicosyl)phenyl] N-methylcarbamate?
[2-(1-chloroicosyl)phenyl] N-methylcarbamate has a molecular weight of 466.15 g/mol, XLogP of 9.73, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-chloroicosyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 54095780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).