N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide

C27H27ClN2O3 — CID 4102462

IUPACN-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCCC(C)c1ccc2oc(-c3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3Cl)nc2c1
InChIInChI=1S/C27H27ClN2O3/c1-5-16(2)19-7-11-25-24(13-19)30-27(33-25)22-14-20(8-10-23(22)28)29-26(31)15-32-21-9-6-17(3)18(4)12-21/h6-14,16H,5,15H2,1-4H3,(H,29,31)
InChIKeyXLZFACLSKJTOIN-UHFFFAOYSA-N
MW462.98 g/mol
LogP7.30
Rot. Bonds7

About N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide

N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 4102462) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID4102462
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC NameN-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCCC(C)c1ccc2oc(-c3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3Cl)nc2c1
InChIInChI=1S/C27H27ClN2O3/c1-5-16(2)19-7-11-25-24(13-19)30-27(33-25)22-14-20(8-10-23(22)28)29-26(31)15-32-21-9-6-17(3)18(4)12-21/h6-14,16H,5,15H2,1-4H3,(H,29,31)
InChIKeyXLZFACLSKJTOIN-UHFFFAOYSA-N
XLogP7.30
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 23798841
2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 22782315
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 21214900
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 4636700
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2721135
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(4-butan-2-ylphenoxy)acetamide
CID 21168212
2-(4-bromophenoxy)-N-[5-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]acetamide
CID 2067139
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 27235913
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3382026
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
CID 23739423
2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 21167958

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide (CID 4102462) is N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide is CCC(C)c1ccc2oc(-c3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3Cl)nc2c1.
What is the InChIKey of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is XLZFACLSKJTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-5-16(2)19-7-11-25-24(13-19)30-27(33-25)22-14-20(8-10-23(22)28)29-26(31)15-32-21-9-6-17(3)18(4)12-21/h6-14,16H,5,15H2,1-4H3,(H,29,31).
What are the key properties of N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 462.98 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 4102462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).