3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide

C21H13Br2ClN2O3 — CID 3117294

IUPAC3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1Br
InChIInChI=1S/C21H13Br2ClN2O3/c1-28-18-6-2-11(8-15(18)23)20(27)25-13-4-7-19-17(10-13)26-21(29-19)14-9-12(22)3-5-16(14)24/h2-10H,1H3,(H,25,27)
InChIKeyPLPMKSPWDQSLJV-UHFFFAOYSA-N
MW536.61 g/mol
LogP6.93
Rot. Bonds4

About 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide

3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide (PubChem CID 3117294) has the molecular formula C21H13Br2ClN2O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
PubChem CID3117294
Molecular FormulaC21H13Br2ClN2O3
Molecular Weight536.61 g/mol
Exact Mass533.90
IUPAC Name3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1Br
InChIInChI=1S/C21H13Br2ClN2O3/c1-28-18-6-2-11(8-15(18)23)20(27)25-13-4-7-19-17(10-13)26-21(29-19)14-9-12(22)3-5-16(14)24/h2-10H,1H3,(H,25,27)
InChIKeyPLPMKSPWDQSLJV-UHFFFAOYSA-N
XLogP6.93
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 43914765
5-bromo-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23967983
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 23883701
5-bromo-2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23821250
3-bromo-N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-4-chlorobenzamide
CID 155511738
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,4-dichlorobenzamide
CID 3998301
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 43914121
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 43913529
3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1338100
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
4-bromo-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315495

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide (CID 3117294) is 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide?
The InChIKey is PLPMKSPWDQSLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2ClN2O3/c1-28-18-6-2-11(8-15(18)23)20(27)25-13-4-7-19-17(10-13)26-21(29-19)14-9-12(22)3-5-16(14)24/h2-10H,1H3,(H,25,27).
What are the key properties of 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide?
3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide has a molecular weight of 536.61 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 3117294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).