5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole

C18H16Cl2N2O — CID 75615042

IUPAC5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESClc1ccc(CN2CCC(c3nc4cc(Cl)ccc4o3)C2)cc1
InChIInChI=1S/C18H16Cl2N2O/c19-14-3-1-12(2-4-14)10-22-8-7-13(11-22)18-21-16-9-15(20)5-6-17(16)23-18/h1-6,9,13H,7-8,10-11H2
InChIKeySLPFHDQXPQWUHQ-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.12
Rot. Bonds3

About 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole

5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 75615042) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID75615042
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESClc1ccc(CN2CCC(c3nc4cc(Cl)ccc4o3)C2)cc1
InChIInChI=1S/C18H16Cl2N2O/c19-14-3-1-12(2-4-14)10-22-8-7-13(11-22)18-21-16-9-15(20)5-6-17(16)23-18/h1-6,9,13H,7-8,10-11H2
InChIKeySLPFHDQXPQWUHQ-UHFFFAOYSA-N
XLogP5.12
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55766602
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
CID 75131872
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615140
5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 51137049
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 162805835
3-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-chloro-1,2-benzoxazole
CID 171691065
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
7-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47045649
5-chloro-2-pyrrolidin-3-yl-1,3-benzoxazole
CID 63032538
5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 75132020

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole (CID 75615042) is 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole is Clc1ccc(CN2CCC(c3nc4cc(Cl)ccc4o3)C2)cc1.
What is the InChIKey of 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is SLPFHDQXPQWUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O/c19-14-3-1-12(2-4-14)10-22-8-7-13(11-22)18-21-16-9-15(20)5-6-17(16)23-18/h1-6,9,13H,7-8,10-11H2.
What are the key properties of 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole has a molecular weight of 347.25 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 75615042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).