1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide

C26H36BrCl2NO7 — CID 165038008

IUPAC1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide
SMILESCON(C)C(=O)CCCCl.COc1cccc(Br)c1OC.COc1cccc(C(=O)CCCCl)c1OC
InChIInChI=1S/C12H15ClO3.C8H9BrO2.C6H12ClNO2/c1-15-11-7-3-5-9(12(11)16-2)10(14)6-4-8-13;1-10-7-5-3-4-6(9)8(7)11-2;1-8(10-2)6(9)4-3-5-7/h3,5,7H,4,6,8H2,1-2H3;3-5H,1-2H3;3-5H2,1-2H3
InChIKeyNRMBDPCOHNQEKH-UHFFFAOYSA-N
MW625.38 g/mol
LogP6.40
Rot. Bonds12

About 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide

1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide (PubChem CID 165038008) has the molecular formula C26H36BrCl2NO7 and a molecular weight of 625.38 g/mol. Its IUPAC name is 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide.

Molecular Properties

Compound Name1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide
PubChem CID165038008
Molecular FormulaC26H36BrCl2NO7
Molecular Weight625.38 g/mol
Exact Mass623.11
IUPAC Name1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide
SMILESCON(C)C(=O)CCCCl.COc1cccc(Br)c1OC.COc1cccc(C(=O)CCCCl)c1OC
InChIInChI=1S/C12H15ClO3.C8H9BrO2.C6H12ClNO2/c1-15-11-7-3-5-9(12(11)16-2)10(14)6-4-8-13;1-10-7-5-3-4-6(9)8(7)11-2;1-8(10-2)6(9)4-3-5-7/h3,5,7H,4,6,8H2,1-2H3;3-5H,1-2H3;3-5H2,1-2H3
InChIKeyNRMBDPCOHNQEKH-UHFFFAOYSA-N
XLogP6.40
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.38
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one
CID 105135502
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 43470726
4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
CID 83136474
1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
N-(3-chloropropyl)-N-ethyl-2,3-dimethoxybenzamide
CID 113469120
1-(2,3-dimethoxyphenyl)-3-methylsulfonylpropan-1-one
CID 114983891
6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157
2-(2-bromo-4-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanone
CID 105089542
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide?
The IUPAC name of 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide (CID 165038008) is 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide.
What is the SMILES notation for 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide?
The canonical SMILES for 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide is CON(C)C(=O)CCCCl.COc1cccc(Br)c1OC.COc1cccc(C(=O)CCCCl)c1OC.
What is the InChIKey of 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide?
The InChIKey is NRMBDPCOHNQEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3.C8H9BrO2.C6H12ClNO2/c1-15-11-7-3-5-9(12(11)16-2)10(14)6-4-8-13;1-10-7-5-3-4-6(9)8(7)11-2;1-8(10-2)6(9)4-3-5-7/h3,5,7H,4,6,8H2,1-2H3;3-5H,1-2H3;3-5H2,1-2H3.
What are the key properties of 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide?
1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide has a molecular weight of 625.38 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dimethoxybenzene;4-chloro-1-(2,3-dimethoxyphenyl)butan-1-one;4-chloro-N-methoxy-N-methylbutanamide is sourced from PubChem (CID 165038008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).