N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide

C17H11Cl3N2O2 — CID 134180204

IUPACN-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide
SMILESO=CNc1cc(Cl)c(C2(c3nc4ccc(Cl)cc4o3)CC2)c(Cl)c1
InChIInChI=1S/C17H11Cl3N2O2/c18-9-1-2-13-14(5-9)24-16(22-13)17(3-4-17)15-11(19)6-10(21-8-23)7-12(15)20/h1-2,5-8H,3-4H2,(H,21,23)
InChIKeyRCQWYYQOJGOQKI-UHFFFAOYSA-N
MW381.65 g/mol
LogP5.44
Rot. Bonds4

About N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide

N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide (PubChem CID 134180204) has the molecular formula C17H11Cl3N2O2 and a molecular weight of 381.65 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide
PubChem CID134180204
Molecular FormulaC17H11Cl3N2O2
Molecular Weight381.65 g/mol
Exact Mass379.99
IUPAC NameN-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide
SMILESO=CNc1cc(Cl)c(C2(c3nc4ccc(Cl)cc4o3)CC2)c(Cl)c1
InChIInChI=1S/C17H11Cl3N2O2/c18-9-1-2-13-14(5-9)24-16(22-13)17(3-4-17)15-11(19)6-10(21-8-23)7-12(15)20/h1-2,5-8H,3-4H2,(H,21,23)
InChIKeyRCQWYYQOJGOQKI-UHFFFAOYSA-N
XLogP5.44
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine
CID 115446195
1-(6-chloro-1,3-benzoxazol-2-yl)cyclohexan-1-amine
CID 81433944
N-[3,5-dichloro-4-[1-[5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]formamide
CID 134180225
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]formamide
CID 168652707
N-[3,5-dichloro-4-[1-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide
CID 134180210
[1-(6-chloro-1,3-benzoxazol-2-yl)-4-methylcyclohexyl]methanamine
CID 115442861
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]formamide
CID 134159467
6-chloro-2-(3-ethylpiperidin-3-yl)-1,3-benzoxazole
CID 81433134
N-(6-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
CID 20965272
N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
CID 134176531
6-chloro-2-(chloromethyl)-1,3-benzoxazole
CID 16767389
6-chloro-2-nitro-1,3-benzoxazole
CID 130840630

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide?
The IUPAC name of N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide (CID 134180204) is N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide.
What is the SMILES notation for N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide?
The canonical SMILES for N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide is O=CNc1cc(Cl)c(C2(c3nc4ccc(Cl)cc4o3)CC2)c(Cl)c1.
What is the InChIKey of N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide?
The InChIKey is RCQWYYQOJGOQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2/c18-9-1-2-13-14(5-9)24-16(22-13)17(3-4-17)15-11(19)6-10(21-8-23)7-12(15)20/h1-2,5-8H,3-4H2,(H,21,23).
What are the key properties of N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide?
N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide has a molecular weight of 381.65 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]phenyl]formamide is sourced from PubChem (CID 134180204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).