1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

C29H19BrCl3NO7 — CID 174425702

IUPAC1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O.O=C(O)c1ccc2ccccc2c1Br.O=C(O)c1ccccc1Cl
InChIInChI=1S/C11H7BrO2.C11H7Cl2NO3.C7H5ClO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13;8-6-4-2-1-3-5(6)7(9)10/h1-6H,(H,13,14);2-4H,1H3,(H,15,16);1-4H,(H,9,10)
InChIKeyQCMJHSXRDZOICP-UHFFFAOYSA-N
MW679.73 g/mol
LogP8.99
Rot. Bonds4

About 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 174425702) has the molecular formula C29H19BrCl3NO7 and a molecular weight of 679.73 g/mol. Its IUPAC name is 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID174425702
Molecular FormulaC29H19BrCl3NO7
Molecular Weight679.73 g/mol
Exact Mass676.94
IUPAC Name1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O.O=C(O)c1ccc2ccccc2c1Br.O=C(O)c1ccccc1Cl
InChIInChI=1S/C11H7BrO2.C11H7Cl2NO3.C7H5ClO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13;8-6-4-2-1-3-5(6)7(9)10/h1-6H,(H,13,14);2-4H,1H3,(H,15,16);1-4H,(H,9,10)
InChIKeyQCMJHSXRDZOICP-UHFFFAOYSA-N
XLogP8.99
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
5-bromo-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130311618
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 46232351
naphthalen-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7825430
1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
CID 173416899
azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-hydroxyphenyl)methanone
CID 2805212
2-amino-1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-phenylethanone
CID 141067594
2-phenoxyethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 59520410

Frequently Asked Questions

What is the IUPAC name of 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid (CID 174425702) is 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O.O=C(O)c1ccc2ccccc2c1Br.O=C(O)c1ccccc1Cl.
What is the InChIKey of 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is QCMJHSXRDZOICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO2.C11H7Cl2NO3.C7H5ClO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13;8-6-4-2-1-3-5(6)7(9)10/h1-6H,(H,13,14);2-4H,1H3,(H,15,16);1-4H,(H,9,10).
What are the key properties of 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?
1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 679.73 g/mol, XLogP of 8.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromonaphthalene-2-carboxylic acid;2-chlorobenzoic acid;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 174425702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).