2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide

C29H21Cl3N2O3 — CID 25157629

IUPAC2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide
SMILESCC(C)Oc1ccc(-c2ccc3oc(-c4cc(NC(=O)c5cc(Cl)ccc5Cl)ccc4Cl)nc3c2)cc1
InChIInChI=1S/C29H21Cl3N2O3/c1-16(2)36-21-8-3-17(4-9-21)18-5-12-27-26(13-18)34-29(37-27)23-15-20(7-11-25(23)32)33-28(35)22-14-19(30)6-10-24(22)31/h3-16H,1-2H3,(H,33,35)
InChIKeyXHVMMRMACXGJIV-UHFFFAOYSA-N
MW551.86 g/mol
LogP9.16
Rot. Bonds6

About 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide

2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide (PubChem CID 25157629) has the molecular formula C29H21Cl3N2O3 and a molecular weight of 551.86 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide
PubChem CID25157629
Molecular FormulaC29H21Cl3N2O3
Molecular Weight551.86 g/mol
Exact Mass550.06
IUPAC Name2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide
SMILESCC(C)Oc1ccc(-c2ccc3oc(-c4cc(NC(=O)c5cc(Cl)ccc5Cl)ccc4Cl)nc3c2)cc1
InChIInChI=1S/C29H21Cl3N2O3/c1-16(2)36-21-8-3-17(4-9-21)18-5-12-27-26(13-18)34-29(37-27)23-15-20(7-11-25(23)32)33-28(35)22-14-19(30)6-10-24(22)31/h3-16H,1-2H3,(H,33,35)
InChIKeyXHVMMRMACXGJIV-UHFFFAOYSA-N
XLogP9.16
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095801
5-bromo-2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23821250
2,5-dichloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095805
2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4623545
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 7537272
5-bromo-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23967983
2,4-dichloro-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127512
2-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-5-iodobenzamide
CID 3131494
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 23739200
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
2-(2,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 95911059
2-chloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-5-iodobenzamide
CID 3112274

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide (CID 25157629) is 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide is CC(C)Oc1ccc(-c2ccc3oc(-c4cc(NC(=O)c5cc(Cl)ccc5Cl)ccc4Cl)nc3c2)cc1.
What is the InChIKey of 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
The InChIKey is XHVMMRMACXGJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N2O3/c1-16(2)36-21-8-3-17(4-9-21)18-5-12-27-26(13-18)34-29(37-27)23-15-20(7-11-25(23)32)33-28(35)22-14-19(30)6-10-24(22)31/h3-16H,1-2H3,(H,33,35).
What are the key properties of 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide?
2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide has a molecular weight of 551.86 g/mol, XLogP of 9.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-chloro-3-[5-(4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 25157629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).