N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide

C28H29ClN2O5 — CID 2276581

IUPACN-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C28H29ClN2O5/c1-6-33-24-13-18(14-25(34-7-2)26(24)35-8-3)27(32)30-19-9-10-21(29)20(15-19)28-31-22-11-16(4)17(5)12-23(22)36-28/h9-15H,6-8H2,1-5H3,(H,30,32)
InChIKeyIUOCLZFYVVCBTG-UHFFFAOYSA-N
MW509.00 g/mol
LogP7.21
Rot. Bonds9

About N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide

N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide (PubChem CID 2276581) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
PubChem CID2276581
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC NameN-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C28H29ClN2O5/c1-6-33-24-13-18(14-25(34-7-2)26(24)35-8-3)27(32)30-19-9-10-21(29)20(15-19)28-31-22-11-16(4)17(5)12-23(22)36-28/h9-15H,6-8H2,1-5H3,(H,30,32)
InChIKeyIUOCLZFYVVCBTG-UHFFFAOYSA-N
XLogP7.21
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-ethoxybenzamide
CID 135698032
N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 2275762
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 3118999
3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23742080
3,4,5-triethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1497034
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4-diethoxy-5-methylbenzamide
CID 59242140
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
CID 3127993
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 135812260
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
CID 23739423
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2289137

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide (CID 2276581) is N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
The InChIKey is IUOCLZFYVVCBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-6-33-24-13-18(14-25(34-7-2)26(24)35-8-3)27(32)30-19-9-10-21(29)20(15-19)28-31-22-11-16(4)17(5)12-23(22)36-28/h9-15H,6-8H2,1-5H3,(H,30,32).
What are the key properties of N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide?
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide has a molecular weight of 509.00 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 2276581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).