N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide

C31H27ClN2O3 — CID 4998926

IUPACN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1
InChIInChI=1S/C31H27ClN2O3/c1-3-20(2)22-13-15-29-28(17-22)34-31(37-29)24-12-14-26(32)27(18-24)33-30(35)23-10-7-11-25(16-23)36-19-21-8-5-4-6-9-21/h4-18,20H,3,19H2,1-2H3,(H,33,35)
InChIKeyADKRGEVWOJAWFO-UHFFFAOYSA-N
MW511.02 g/mol
LogP8.49
Rot. Bonds8

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

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide (PubChem CID 4998926) has the molecular formula C31H27ClN2O3 and a molecular weight of 511.02 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide
PubChem CID4998926
Molecular FormulaC31H27ClN2O3
Molecular Weight511.02 g/mol
Exact Mass510.17
IUPAC NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1
InChIInChI=1S/C31H27ClN2O3/c1-3-20(2)22-13-15-29-28(17-22)34-31(37-29)24-12-14-26(32)27(18-24)33-30(35)23-10-7-11-25(16-23)36-19-21-8-5-4-6-9-21/h4-18,20H,3,19H2,1-2H3,(H,33,35)
InChIKeyADKRGEVWOJAWFO-UHFFFAOYSA-N
XLogP8.49
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide 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

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-ethoxybenzamide
CID 3285885
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-phenylmethoxybenzamide
CID 21212623
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide
CID 3923303
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 23855856
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-propan-2-yloxybenzamide
CID 23792127
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 4680638
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide
CID 4175416
N-[[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 2065779
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 17110524
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide
CID 4566703
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-propan-2-yloxybenzamide
CID 3125092
5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide
CID 2066726

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide (CID 4998926) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OCc5ccccc5)c4)c3)nc2c1.
What is the InChIKey of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide?
The InChIKey is ADKRGEVWOJAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O3/c1-3-20(2)22-13-15-29-28(17-22)34-31(37-29)24-12-14-26(32)27(18-24)33-30(35)23-10-7-11-25(16-23)36-19-21-8-5-4-6-9-21/h4-18,20H,3,19H2,1-2H3,(H,33,35).
What are the key properties of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide?
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide has a molecular weight of 511.02 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 4998926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).