(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate

C32H49Cl2NO6 — CID 53439592

IUPAC(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCC)OC(=O)c1ccc(Cl)c(NC(=O)C(Cl)C(=O)C(C)(C)C)c1
InChIInChI=1S/C32H49Cl2NO6/c1-6-8-10-11-12-13-14-15-16-17-21-40-31(39)26(18-9-7-2)41-30(38)23-19-20-24(33)25(22-23)35-29(37)27(34)28(36)32(3,4)5/h19-20,22,26-27H,6-18,21H2,1-5H3,(H,35,37)
InChIKeyTWKLTPPLRAVOHV-UHFFFAOYSA-N
MW614.65 g/mol
LogP8.68
Rot. Bonds20

About (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate

(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate (PubChem CID 53439592) has the molecular formula C32H49Cl2NO6 and a molecular weight of 614.65 g/mol. Its IUPAC name is (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate.

Molecular Properties

Compound Name(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate
PubChem CID53439592
Molecular FormulaC32H49Cl2NO6
Molecular Weight614.65 g/mol
Exact Mass613.29
IUPAC Name(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCC)OC(=O)c1ccc(Cl)c(NC(=O)C(Cl)C(=O)C(C)(C)C)c1
InChIInChI=1S/C32H49Cl2NO6/c1-6-8-10-11-12-13-14-15-16-17-21-40-31(39)26(18-9-7-2)41-30(38)23-19-20-24(33)25(22-23)35-29(37)27(34)28(36)32(3,4)5/h19-20,22,26-27H,6-18,21H2,1-5H3,(H,35,37)
InChIKeyTWKLTPPLRAVOHV-UHFFFAOYSA-N
XLogP8.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-methylbenzoate
CID 22976789
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate
CID 21344536
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate
CID 20659356
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
heptyl 3,4-dichlorobenzoate
CID 122397829
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
3-[[(2S)-2-aminohexanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 107143904
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755

Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The IUPAC name of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate (CID 53439592) is (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate.
What is the SMILES notation for (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The canonical SMILES for (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate is CCCCCCCCCCCCOC(=O)C(CCCC)OC(=O)c1ccc(Cl)c(NC(=O)C(Cl)C(=O)C(C)(C)C)c1.
What is the InChIKey of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The InChIKey is TWKLTPPLRAVOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49Cl2NO6/c1-6-8-10-11-12-13-14-15-16-17-21-40-31(39)26(18-9-7-2)41-30(38)23-19-20-24(33)25(22-23)35-29(37)27(34)28(36)32(3,4)5/h19-20,22,26-27H,6-18,21H2,1-5H3,(H,35,37).
What are the key properties of (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate has a molecular weight of 614.65 g/mol, XLogP of 8.68, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate is sourced from PubChem (CID 53439592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).