[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C29H26N2O8 — CID 100934850

IUPAC[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nc4ccc([N+](=O)[O-])cc4o3)cc2)cc1
InChIInChI=1S/C29H26N2O8/c1-2-27(32)37-18-6-4-3-5-17-36-23-12-9-21(10-13-23)29(33)38-24-14-7-20(8-15-24)28-30-25-16-11-22(31(34)35)19-26(25)39-28/h2,7-16,19H,1,3-6,17-18H2
InChIKeyVHFZSGVIYGQFIX-UHFFFAOYSA-N
MW530.53 g/mol
LogP6.29
Rot. Bonds13

About [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 100934850) has the molecular formula C29H26N2O8 and a molecular weight of 530.53 g/mol. Its IUPAC name is [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID100934850
Molecular FormulaC29H26N2O8
Molecular Weight530.53 g/mol
Exact Mass530.17
IUPAC Name[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nc4ccc([N+](=O)[O-])cc4o3)cc2)cc1
InChIInChI=1S/C29H26N2O8/c1-2-27(32)37-18-6-4-3-5-17-36-23-12-9-21(10-13-23)29(33)38-24-14-7-20(8-15-24)28-30-25-16-11-22(31(34)35)19-26(25)39-28/h2,7-16,19H,1,3-6,17-18H2
InChIKeyVHFZSGVIYGQFIX-UHFFFAOYSA-N
XLogP6.29
TPSA131.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate
CID 101263202
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-oxo-6-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 90299968
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148

Frequently Asked Questions

What is the IUPAC name of [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 100934850) is [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nc4ccc([N+](=O)[O-])cc4o3)cc2)cc1.
What is the InChIKey of [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is VHFZSGVIYGQFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O8/c1-2-27(32)37-18-6-4-3-5-17-36-23-12-9-21(10-13-23)29(33)38-24-14-7-20(8-15-24)28-30-25-16-11-22(31(34)35)19-26(25)39-28/h2,7-16,19H,1,3-6,17-18H2.
What are the key properties of [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 530.53 g/mol, XLogP of 6.29, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 100934850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).