N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide

C30H45ClN2O6 — CID 91360733

IUPACN-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)C(C)(C)C)n1c(O)c(CC)oc1=O
InChIInChI=1S/C30H45ClN2O6/c1-6-8-9-10-11-12-13-14-15-16-19-38-24-18-17-21(31)20-22(24)32-27(35)25(26(34)30(3,4)5)33-28(36)23(7-2)39-29(33)37/h17-18,20,25,36H,6-16,19H2,1-5H3,(H,32,35)
InChIKeyAMQPJRMBUOHKEC-UHFFFAOYSA-N
MW565.15 g/mol
LogP7.46
Rot. Bonds17

About N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide

N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 91360733) has the molecular formula C30H45ClN2O6 and a molecular weight of 565.15 g/mol. Its IUPAC name is N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide
PubChem CID91360733
Molecular FormulaC30H45ClN2O6
Molecular Weight565.15 g/mol
Exact Mass564.30
IUPAC NameN-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)C(C)(C)C)n1c(O)c(CC)oc1=O
InChIInChI=1S/C30H45ClN2O6/c1-6-8-9-10-11-12-13-14-15-16-19-38-24-18-17-21(31)20-22(24)32-27(35)25(26(34)30(3,4)5)33-28(36)23(7-2)39-29(33)37/h17-18,20,25,36H,6-16,19H2,1-5H3,(H,32,35)
InChIKeyAMQPJRMBUOHKEC-UHFFFAOYSA-N
XLogP7.46
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.15
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-N-(4-chloro-2,5-dioctoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 90941931
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
CID 91392588
(2R)-2-amino-N-(5-chloro-2-propoxyphenyl)-3,3-dimethylbutanamide
CID 103929030
2-bromo-N-(5-chloro-2-propoxyphenyl)butanamide
CID 62854326
2-(3-benzyl-4-dodecoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxo-N-(2,4,6-trichlorophenyl)pentanamide
CID 91242096
N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide
CID 20821079
dodecyl 4-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-3-chlorobenzoate
CID 54024979
2-amino-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]pentanamide
CID 119317523
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
CID 20820880
2-amino-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]pentanamide;hydrochloride
CID 119317522
(2S)-2-amino-N-(5-chloro-2-propoxyphenyl)-4-methylsulfanylbutanamide
CID 61180506

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide (CID 91360733) is N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide is CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)C(C)(C)C)n1c(O)c(CC)oc1=O.
What is the InChIKey of N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide?
The InChIKey is AMQPJRMBUOHKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClN2O6/c1-6-8-9-10-11-12-13-14-15-16-19-38-24-18-17-21(31)20-22(24)32-27(35)25(26(34)30(3,4)5)33-28(36)23(7-2)39-29(33)37/h17-18,20,25,36H,6-16,19H2,1-5H3,(H,32,35).
What are the key properties of N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide?
N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 565.15 g/mol, XLogP of 7.46, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 91360733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).