6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate

C18H26ClNO4 — CID 59366004

IUPAC6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4/c1-3-14(2)17(21)23-12-6-4-5-7-13-24-18(22)20-16-10-8-15(19)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,22)
InChIKeyPMLMHODCKRELAU-UHFFFAOYSA-N
MW355.86 g/mol
LogP5.04
Rot. Bonds10

About 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate

6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate (PubChem CID 59366004) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate
PubChem CID59366004
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4/c1-3-14(2)17(21)23-12-6-4-5-7-13-24-18(22)20-16-10-8-15(19)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,22)
InChIKeyPMLMHODCKRELAU-UHFFFAOYSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.86
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
[(2S)-butan-2-yl] N-(4-chlorophenyl)carbamate
CID 124748954
5-ethenylsulfanylpentyl N-(4-chlorophenyl)carbamate
CID 154217829
2-(propan-2-yloxycarbonylamino)ethyl N-(4-chlorophenyl)carbamate
CID 3115307
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-phenylcarbamate
CID 521818
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
ethyl N-[4-[[1-(4-chloroanilino)-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 60542440
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate?
The IUPAC name of 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate (CID 59366004) is 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate.
What is the SMILES notation for 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate?
The canonical SMILES for 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCOC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate?
The InChIKey is PMLMHODCKRELAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-3-14(2)17(21)23-12-6-4-5-7-13-24-18(22)20-16-10-8-15(19)9-11-16/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,22).
What are the key properties of 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate?
6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate has a molecular weight of 355.86 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate is sourced from PubChem (CID 59366004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).