4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide

C24H19ClF2N2O3 — CID 41187844

IUPAC4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCC[C@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1
InChIInChI=1S/C24H19ClF2N2O3/c1-3-13(2)31-16-7-4-14(5-8-16)23(30)28-15-6-9-22-21(10-15)29-24(32-22)17-11-19(26)20(27)12-18(17)25/h4-13H,3H2,1-2H3,(H,28,30)/t13-/m0/s1
InChIKeyNZWPRHVHNQSFGE-ZDUSSCGKSA-N
MW456.88 g/mol
LogP6.86
Rot. Bonds6

About 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide

4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 41187844) has the molecular formula C24H19ClF2N2O3 and a molecular weight of 456.88 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID41187844
Molecular FormulaC24H19ClF2N2O3
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC Name4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCC[C@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1
InChIInChI=1S/C24H19ClF2N2O3/c1-3-13(2)31-16-7-4-14(5-8-16)23(30)28-15-6-9-22-21(10-15)29-24(32-22)17-11-19(26)20(27)12-18(17)25/h4-13H,3H2,1-2H3,(H,28,30)/t13-/m0/s1
InChIKeyNZWPRHVHNQSFGE-ZDUSSCGKSA-N
XLogP6.86
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39361653
4-butan-2-yloxy-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4268937
3-[(2R)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39365655
4-butan-2-yloxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092655
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-fluorobenzamide
CID 21215344
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
CID 23793460
3-[(2S)-butan-2-yl]oxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 40864969
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 21214900
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
CID 23739423
3-chloro-4-ethoxy-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5346346
N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 2275762

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide (CID 41187844) is 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide is CC[C@H](C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1.
What is the InChIKey of 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is NZWPRHVHNQSFGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19ClF2N2O3/c1-3-13(2)31-16-7-4-14(5-8-16)23(30)28-15-6-9-22-21(10-15)29-24(32-22)17-11-19(26)20(27)12-18(17)25/h4-13H,3H2,1-2H3,(H,28,30)/t13-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide?
4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 456.88 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 41187844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).