[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

C28H32N2O8 — CID 59202602

IUPAC[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H32N2O8/c1-2-3-4-20-5-10-23(11-6-20)28(32)38-25-14-7-21(8-15-25)9-16-27(31)37-18-17-22-12-13-24(29(33)34)19-26(22)30(35)36/h7-9,12-16,19-20,23H,2-6,10-11,17-18H2,1H3/b16-9+
InChIKeyBGGLVYUTFIALCF-CXUHLZMHSA-N
MW524.57 g/mol
LogP6.20
Rot. Bonds12

About [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 59202602) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID59202602
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H32N2O8/c1-2-3-4-20-5-10-23(11-6-20)28(32)38-25-14-7-21(8-15-25)9-16-27(31)37-18-17-22-12-13-24(29(33)34)19-26(22)30(35)36/h7-9,12-16,19-20,23H,2-6,10-11,17-18H2,1H3/b16-9+
InChIKeyBGGLVYUTFIALCF-CXUHLZMHSA-N
XLogP6.20
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202604
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858013
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 91068956
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (CID 59202602) is [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is BGGLVYUTFIALCF-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-2-3-4-20-5-10-23(11-6-20)28(32)38-25-14-7-21(8-15-25)9-16-27(31)37-18-17-22-12-13-24(29(33)34)19-26(22)30(35)36/h7-9,12-16,19-20,23H,2-6,10-11,17-18H2,1H3/b16-9+.
What are the key properties of [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 59202602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).