(4-bromoanilino) 3,4-dimethoxybenzoate

C15H14BrNO4 — CID 12916142

IUPAC(4-bromoanilino) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C15H14BrNO4/c1-19-13-8-3-10(9-14(13)20-2)15(18)21-17-12-6-4-11(16)5-7-12/h3-9,17H,1-2H3
InChIKeyNDSNRILIWMQMBE-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.65
Rot. Bonds5

About (4-bromoanilino) 3,4-dimethoxybenzoate

(4-bromoanilino) 3,4-dimethoxybenzoate (PubChem CID 12916142) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is (4-bromoanilino) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(4-bromoanilino) 3,4-dimethoxybenzoate
PubChem CID12916142
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name(4-bromoanilino) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C15H14BrNO4/c1-19-13-8-3-10(9-14(13)20-2)15(18)21-17-12-6-4-11(16)5-7-12/h3-9,17H,1-2H3
InChIKeyNDSNRILIWMQMBE-UHFFFAOYSA-N
XLogP3.65
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5088307
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047

Frequently Asked Questions

What is the IUPAC name of (4-bromoanilino) 3,4-dimethoxybenzoate?
The IUPAC name of (4-bromoanilino) 3,4-dimethoxybenzoate (CID 12916142) is (4-bromoanilino) 3,4-dimethoxybenzoate.
What is the SMILES notation for (4-bromoanilino) 3,4-dimethoxybenzoate?
The canonical SMILES for (4-bromoanilino) 3,4-dimethoxybenzoate is COc1ccc(C(=O)ONc2ccc(Br)cc2)cc1OC.
What is the InChIKey of (4-bromoanilino) 3,4-dimethoxybenzoate?
The InChIKey is NDSNRILIWMQMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-19-13-8-3-10(9-14(13)20-2)15(18)21-17-12-6-4-11(16)5-7-12/h3-9,17H,1-2H3.
What are the key properties of (4-bromoanilino) 3,4-dimethoxybenzoate?
(4-bromoanilino) 3,4-dimethoxybenzoate has a molecular weight of 352.18 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromoanilino) 3,4-dimethoxybenzoate is sourced from PubChem (CID 12916142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).