N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide

C31H21ClN2O3 — CID 21213245

IUPACN-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide
SMILESO=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C31H21ClN2O3/c32-27-14-6-11-24-25(27)12-5-13-26(24)31-34-28-18-22(15-16-29(28)37-31)33-30(35)21-8-4-7-20(17-21)19-36-23-9-2-1-3-10-23/h1-18H,19H2,(H,33,35)
InChIKeyGRYCSHHLPAFREM-UHFFFAOYSA-N
MW504.97 g/mol
LogP8.13
Rot. Bonds6

About N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide (PubChem CID 21213245) has the molecular formula C31H21ClN2O3 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide
PubChem CID21213245
Molecular FormulaC31H21ClN2O3
Molecular Weight504.97 g/mol
Exact Mass504.12
IUPAC NameN-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide
SMILESO=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C31H21ClN2O3/c32-27-14-6-11-24-25(27)12-5-13-26(24)31-34-28-18-22(15-16-29(28)37-31)33-30(35)21-8-4-7-20(17-21)19-36-23-9-2-1-3-10-23/h1-18H,19H2,(H,33,35)
InChIKeyGRYCSHHLPAFREM-UHFFFAOYSA-N
XLogP8.13
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39365655
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
4-[(2S)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39361653
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 21213415
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-methoxybenzamide
CID 1361662
3-chloro-4-methyl-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)benzamide
CID 3556146
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-phenylmethoxybenzamide
CID 6737667
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-phenylmethoxybenzamide
CID 135625673
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2-methylphenoxy)acetamide
CID 21213263
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide?
The IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide (CID 21213245) is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide?
The canonical SMILES for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide is O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cccc(COc2ccccc2)c1.
What is the InChIKey of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide?
The InChIKey is GRYCSHHLPAFREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O3/c32-27-14-6-11-24-25(27)12-5-13-26(24)31-34-28-18-22(15-16-29(28)37-31)33-30(35)21-8-4-7-20(17-21)19-36-23-9-2-1-3-10-23/h1-18H,19H2,(H,33,35).
What are the key properties of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide?
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide has a molecular weight of 504.97 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(phenoxymethyl)benzamide is sourced from PubChem (CID 21213245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).