N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide

C26H16Cl2N2O2 — CID 3442000

IUPACN-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C26H16Cl2N2O2/c27-16-7-11-23-22(12-16)30-26(32-23)20-13-17(8-10-21(20)28)29-25(31)19-9-6-15-5-4-14-2-1-3-18(19)24(14)15/h1-3,6-13H,4-5H2,(H,29,31)
InChIKeyANWARNRETWNFQW-UHFFFAOYSA-N
MW459.33 g/mol
LogP7.31
Rot. Bonds3

About N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide

N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide (PubChem CID 3442000) has the molecular formula C26H16Cl2N2O2 and a molecular weight of 459.33 g/mol. Its IUPAC name is N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide
PubChem CID3442000
Molecular FormulaC26H16Cl2N2O2
Molecular Weight459.33 g/mol
Exact Mass458.06
IUPAC NameN-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C26H16Cl2N2O2/c27-16-7-11-23-22(12-16)30-26(32-23)20-13-17(8-10-21(20)28)29-25(31)19-9-6-15-5-4-14-2-1-3-18(19)24(14)15/h1-3,6-13H,4-5H2,(H,29,31)
InChIKeyANWARNRETWNFQW-UHFFFAOYSA-N
XLogP7.31
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 7537272
2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4623545
5-bromo-2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23821250
5-chloro-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 17110541
2,5-dichloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095801
2-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-5-iodobenzamide
CID 3131494
2,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1085270
2,5-dichloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095805
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327
2,5-dichloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126552

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide (CID 3442000) is N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide is O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?
The InChIKey is ANWARNRETWNFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N2O2/c27-16-7-11-23-22(12-16)30-26(32-23)20-13-17(8-10-21(20)28)29-25(31)19-9-6-15-5-4-14-2-1-3-18(19)24(14)15/h1-3,6-13H,4-5H2,(H,29,31).
What are the key properties of N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide has a molecular weight of 459.33 g/mol, XLogP of 7.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1,2-dihydroacenaphthylene-5-carboxamide is sourced from PubChem (CID 3442000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).