2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide

C16H20Br4ClNO3 — CID 162169123

IUPAC2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)C(Br)CCBr)cc1.O=C(Cl)C(Br)CCBr
InChIInChI=1S/C12H15Br2NO2.C4H5Br2ClO/c1-17-10-4-2-9(3-5-10)8-15-12(16)11(14)6-7-13;5-2-1-3(6)4(7)8/h2-5,11H,6-8H2,1H3,(H,15,16);3H,1-2H2
InChIKeyZNNVXMQHKVXVOS-UHFFFAOYSA-N
MW629.41 g/mol
LogP5.16
Rot. Bonds9

About 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide

2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 162169123) has the molecular formula C16H20Br4ClNO3 and a molecular weight of 629.41 g/mol. Its IUPAC name is 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID162169123
Molecular FormulaC16H20Br4ClNO3
Molecular Weight629.41 g/mol
Exact Mass624.79
IUPAC Name2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)C(Br)CCBr)cc1.O=C(Cl)C(Br)CCBr
InChIInChI=1S/C12H15Br2NO2.C4H5Br2ClO/c1-17-10-4-2-9(3-5-10)8-15-12(16)11(14)6-7-13;5-2-1-3(6)4(7)8/h2-5,11H,6-8H2,1H3,(H,15,16);3H,1-2H2
InChIKeyZNNVXMQHKVXVOS-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
(2R)-N-[(4-methoxyphenyl)methyl]-2-(propan-2-ylamino)propanamide
CID 9114874
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
CID 163846393
CID 163846393
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
N-[(4-methoxyphenyl)methyl]-2-phenoxy-2-phenylacetamide
CID 46484867
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 21368209
2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 110296913
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide (CID 162169123) is 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CNC(=O)C(Br)CCBr)cc1.O=C(Cl)C(Br)CCBr.
What is the InChIKey of 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is ZNNVXMQHKVXVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2.C4H5Br2ClO/c1-17-10-4-2-9(3-5-10)8-15-12(16)11(14)6-7-13;5-2-1-3(6)4(7)8/h2-5,11H,6-8H2,1H3,(H,15,16);3H,1-2H2.
What are the key properties of 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide?
2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 629.41 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromobutanoyl chloride;2,4-dibromo-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 162169123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).