6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate

C28H25N3O5 — CID 101263202

IUPAC6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCn1c2ccccc2c2cc(-c3nc4ccc([N+](=O)[O-])cc4o3)ccc21
InChIInChI=1S/C28H25N3O5/c1-2-27(32)35-16-8-4-3-7-15-30-24-10-6-5-9-21(24)22-17-19(11-14-25(22)30)28-29-23-13-12-20(31(33)34)18-26(23)36-28/h2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2
InChIKeyGQCLCIUAIMNXAY-UHFFFAOYSA-N
MW483.52 g/mol
LogP6.80
Rot. Bonds10

About 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate

6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate (PubChem CID 101263202) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate
PubChem CID101263202
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCn1c2ccccc2c2cc(-c3nc4ccc([N+](=O)[O-])cc4o3)ccc21
InChIInChI=1S/C28H25N3O5/c1-2-27(32)35-16-8-4-3-7-15-30-24-10-6-5-9-21(24)22-17-19(11-14-25(22)30)28-29-23-13-12-20(31(33)34)18-26(23)36-28/h2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2
InChIKeyGQCLCIUAIMNXAY-UHFFFAOYSA-N
XLogP6.80
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 100934850
11-(3-nitrocarbazol-9-yl)undecanoic acid
CID 51056130
trimethyl-[3-(3-nitrocarbazol-9-yl)propyl]silane
CID 174964795
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate
CID 102506876
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
3-nitro-9-(prop-2-enoxymethyl)carbazole
CID 12067576
(1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate
CID 146213694
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
N,N-dimethyl-3-(3-nitrocarbazol-9-yl)propan-1-amine
CID 15621619

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate?
The IUPAC name of 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate (CID 101263202) is 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate?
The canonical SMILES for 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCn1c2ccccc2c2cc(-c3nc4ccc([N+](=O)[O-])cc4o3)ccc21.
What is the InChIKey of 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate?
The InChIKey is GQCLCIUAIMNXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-2-27(32)35-16-8-4-3-7-15-30-24-10-6-5-9-21(24)22-17-19(11-14-25(22)30)28-29-23-13-12-20(31(33)34)18-26(23)36-28/h2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2.
What are the key properties of 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate?
6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate has a molecular weight of 483.52 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate is sourced from PubChem (CID 101263202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).