3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide

C32H29Br2Cl3N2O7 — CID 158072649

IUPAC3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide
SMILESCON(C)C(=O)c1ccc(Cl)c(Br)c1.COc1ccccc1-c1cc(C(=O)N(C)OC)ccc1Cl.O=C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H16ClNO3.C9H9BrClNO2.C7H4BrClO2/c1-18(21-3)16(19)11-8-9-14(17)13(10-11)12-6-4-5-7-15(12)20-2;1-12(14-2)9(13)6-3-4-8(11)7(10)5-6;8-5-3-4(7(10)11)1-2-6(5)9/h4-10H,1-3H3;3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyFLZPRNWKSFTVKP-UHFFFAOYSA-N
MW819.76 g/mol
LogP9.19
Rot. Bonds7

About 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide

3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide (PubChem CID 158072649) has the molecular formula C32H29Br2Cl3N2O7 and a molecular weight of 819.76 g/mol. Its IUPAC name is 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide
PubChem CID158072649
Molecular FormulaC32H29Br2Cl3N2O7
Molecular Weight819.76 g/mol
Exact Mass815.94
IUPAC Name3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide
SMILESCON(C)C(=O)c1ccc(Cl)c(Br)c1.COc1ccccc1-c1cc(C(=O)N(C)OC)ccc1Cl.O=C(O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H16ClNO3.C9H9BrClNO2.C7H4BrClO2/c1-18(21-3)16(19)11-8-9-14(17)13(10-11)12-6-4-5-7-15(12)20-2;1-12(14-2)9(13)6-3-4-8(11)7(10)5-6;8-5-3-4(7(10)11)1-2-6(5)9/h4-10H,1-3H3;3-5H,1-2H3;1-3H,(H,10,11)
InChIKeyFLZPRNWKSFTVKP-UHFFFAOYSA-N
XLogP9.19
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.76
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
3-(2,5-dichlorophenyl)-4-methoxybenzoic acid
CID 54912392
4-amino-3-(2-methoxyphenyl)benzoic acid
CID 82293590
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
CID 53228447
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
4-chloro-3-(4-methoxy-2,5-dimethylphenyl)benzoic acid
CID 107989851
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088
1-[3-(2-chlorophenyl)-4-methoxyphenyl]ethanone
CID 82541177
4-methoxy-N,N-dimethyl-3-phenylbenzamide
CID 49375903
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid
CID 159162955
3-(2-methoxyphenyl)benzoic acid
CID 2759547

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide?
The IUPAC name of 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide (CID 158072649) is 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide.
What is the SMILES notation for 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide?
The canonical SMILES for 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide is CON(C)C(=O)c1ccc(Cl)c(Br)c1.COc1ccccc1-c1cc(C(=O)N(C)OC)ccc1Cl.O=C(O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide?
The InChIKey is FLZPRNWKSFTVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3.C9H9BrClNO2.C7H4BrClO2/c1-18(21-3)16(19)11-8-9-14(17)13(10-11)12-6-4-5-7-15(12)20-2;1-12(14-2)9(13)6-3-4-8(11)7(10)5-6;8-5-3-4(7(10)11)1-2-6(5)9/h4-10H,1-3H3;3-5H,1-2H3;1-3H,(H,10,11).
What are the key properties of 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide?
3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide has a molecular weight of 819.76 g/mol, XLogP of 9.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chlorobenzoic acid;3-bromo-4-chloro-N-methoxy-N-methylbenzamide;4-chloro-N-methoxy-3-(2-methoxyphenyl)-N-methylbenzamide is sourced from PubChem (CID 158072649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).