2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol

C29H29N3O5 — CID 177419500

IUPAC2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc([N+](=O)[O-])ccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C29H29N3O5/c1-3-5-13-31(14-6-4-2)21-9-7-19(8-10-21)27-16-20-15-23(25(33)18-28(20)36-27)29-30-24-17-22(32(34)35)11-12-26(24)37-29/h7-12,15-18,33H,3-6,13-14H2,1-2H3
InChIKeyWEAWLQGZEQYZQT-UHFFFAOYSA-N
MW499.57 g/mol
LogP7.93
Rot. Bonds10

About 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol

2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol (PubChem CID 177419500) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
PubChem CID177419500
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc([N+](=O)[O-])ccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C29H29N3O5/c1-3-5-13-31(14-6-4-2)21-9-7-19(8-10-21)27-16-20-15-23(25(33)18-28(20)36-27)29-30-24-17-22(32(34)35)11-12-26(24)37-29/h7-12,15-18,33H,3-6,13-14H2,1-2H3
InChIKeyWEAWLQGZEQYZQT-UHFFFAOYSA-N
XLogP7.93
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(dibutylamino)phenyl]-6-hydroxy-1-benzofuran-5-yl]-1,3-benzoxazole-4-carbaldehyde
CID 137148419
2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-benzofuran-6-ol
CID 137148422
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
CID 142724824
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
CID 14593090
2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91684347
1-[N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]anilino]butan-2-ol
CID 111913355
2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
CID 137155312
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
The IUPAC name of 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol (CID 177419500) is 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol.
What is the SMILES notation for 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
The canonical SMILES for 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol is CCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc([N+](=O)[O-])ccc5o4)c(O)cc3o2)cc1.
What is the InChIKey of 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
The InChIKey is WEAWLQGZEQYZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-3-5-13-31(14-6-4-2)21-9-7-19(8-10-21)27-16-20-15-23(25(33)18-28(20)36-27)29-30-24-17-22(32(34)35)11-12-26(24)37-29/h7-12,15-18,33H,3-6,13-14H2,1-2H3.
What are the key properties of 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol has a molecular weight of 499.57 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol is sourced from PubChem (CID 177419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).