(E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

C28H31NO5 — CID 154926569

IUPAC(E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC=CCOc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H31NO5/c1-5-13-34-26-17-25(31)22(24(30)10-9-18-7-6-8-20(14-18)29(32)33)16-21(26)23-15-19-11-12-28(23,4)27(19,2)3/h5-10,14,16-17,19,23,31H,1,11-13,15H2,2-4H3/b10-9+
InChIKeyCBUBUXOCVMACPU-MDZDMXLPSA-N
MW461.56 g/mol
LogP6.69
Rot. Bonds8

About (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 154926569) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID154926569
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC=CCOc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H31NO5/c1-5-13-34-26-17-25(31)22(24(30)10-9-18-7-6-8-20(14-18)29(32)33)16-21(26)23-15-19-11-12-28(23,4)27(19,2)3/h5-10,14,16-17,19,23,31H,1,11-13,15H2,2-4H3/b10-9+
InChIKeyCBUBUXOCVMACPU-MDZDMXLPSA-N
XLogP6.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 154926569) is (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is C=CCOc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1C1CC2CCC1(C)C2(C)C.
What is the InChIKey of (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is CBUBUXOCVMACPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H31NO5/c1-5-13-34-26-17-25(31)22(24(30)10-9-18-7-6-8-20(14-18)29(32)33)16-21(26)23-15-19-11-12-28(23,4)27(19,2)3/h5-10,14,16-17,19,23,31H,1,11-13,15H2,2-4H3/b10-9+.
What are the key properties of (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 461.56 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 154926569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).