N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide

C30H34N2O3 — CID 4633917

IUPACN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(C)CC)ccc4o3)cc2)cc1
InChIInChI=1S/C30H34N2O3/c1-4-6-7-8-19-34-26-16-11-22(12-17-26)29(33)31-25-14-9-23(10-15-25)30-32-27-20-24(21(3)5-2)13-18-28(27)35-30/h9-18,20-21H,4-8,19H2,1-3H3,(H,31,33)
InChIKeyWFESHXQKNUSIQZ-UHFFFAOYSA-N
MW470.61 g/mol
LogP8.22
Rot. Bonds11

About N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide

N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide (PubChem CID 4633917) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
PubChem CID4633917
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(C)CC)ccc4o3)cc2)cc1
InChIInChI=1S/C30H34N2O3/c1-4-6-7-8-19-34-26-16-11-22(12-17-26)29(33)31-25-14-9-23(10-15-25)30-32-27-20-24(21(3)5-2)13-18-28(27)35-30/h9-18,20-21H,4-8,19H2,1-3H3,(H,31,33)
InChIKeyWFESHXQKNUSIQZ-UHFFFAOYSA-N
XLogP8.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28842358
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide
CID 4631303
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 28873673
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide?
The IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide (CID 4633917) is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide?
The canonical SMILES for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(C)CC)ccc4o3)cc2)cc1.
What is the InChIKey of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide?
The InChIKey is WFESHXQKNUSIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-4-6-7-8-19-34-26-16-11-22(12-17-26)29(33)31-25-14-9-23(10-15-25)30-32-27-20-24(21(3)5-2)13-18-28(27)35-30/h9-18,20-21H,4-8,19H2,1-3H3,(H,31,33).
What are the key properties of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide?
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide has a molecular weight of 470.61 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide is sourced from PubChem (CID 4633917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).