6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate

C25H26N2O11 — CID 87168836

IUPAC6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate
SMILESC=C(C(=O)OCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(OC(=O)OCC)cc1
InChIInChI=1S/C25H26N2O11/c1-3-35-25(30)38-22-10-8-18(9-11-22)17(2)23(28)36-12-6-4-5-7-13-37-24(29)19-14-20(26(31)32)16-21(15-19)27(33)34/h8-11,14-16H,2-7,12-13H2,1H3
InChIKeyYFHQGCPESQMEMZ-UHFFFAOYSA-N
MW530.49 g/mol
LogP5.01
Rot. Bonds14

About 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate

6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate (PubChem CID 87168836) has the molecular formula C25H26N2O11 and a molecular weight of 530.49 g/mol. Its IUPAC name is 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate
PubChem CID87168836
Molecular FormulaC25H26N2O11
Molecular Weight530.49 g/mol
Exact Mass530.15
IUPAC Name6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate
SMILESC=C(C(=O)OCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(OC(=O)OCC)cc1
InChIInChI=1S/C25H26N2O11/c1-3-35-25(30)38-22-10-8-18(9-11-22)17(2)23(28)36-12-6-4-5-7-13-37-24(29)19-14-20(26(31)32)16-21(15-19)27(33)34/h8-11,14-16H,2-7,12-13H2,1H3
InChIKeyYFHQGCPESQMEMZ-UHFFFAOYSA-N
XLogP5.01
TPSA174.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
decyl (4-nitrophenyl) carbonate
CID 139808256
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
10-(3,5-dinitrobenzoyl)oxydecanoic acid
CID 121351031
ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate
CID 70191731
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate
CID 139674276
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 19809949
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate?
The IUPAC name of 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate (CID 87168836) is 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate.
What is the SMILES notation for 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate?
The canonical SMILES for 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate is C=C(C(=O)OCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(OC(=O)OCC)cc1.
What is the InChIKey of 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate?
The InChIKey is YFHQGCPESQMEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O11/c1-3-35-25(30)38-22-10-8-18(9-11-22)17(2)23(28)36-12-6-4-5-7-13-37-24(29)19-14-20(26(31)32)16-21(15-19)27(33)34/h8-11,14-16H,2-7,12-13H2,1H3.
What are the key properties of 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate?
6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate has a molecular weight of 530.49 g/mol, XLogP of 5.01, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate is sourced from PubChem (CID 87168836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).