1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

C45H46O10 — CID 69007718

IUPAC1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1.C=CC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C32H26O8.C13H20O2/c1-2-30(35)40-25(19-38-23-13-15-26(28(33)17-23)31(36)21-9-5-3-6-10-21)20-39-24-14-16-27(29(34)18-24)32(37)22-11-7-4-8-12-22;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h2-18,25,33-34H,1,19-20H2;5,9-10H,1,6-8H2,2-4H3
InChIKeyKNPNMLWNHDVHKV-UHFFFAOYSA-N
MW746.85 g/mol
LogP8.05
Rot. Bonds14

About 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate

1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (PubChem CID 69007718) has the molecular formula C45H46O10 and a molecular weight of 746.85 g/mol. Its IUPAC name is 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
PubChem CID69007718
Molecular FormulaC45H46O10
Molecular Weight746.85 g/mol
Exact Mass746.31
IUPAC Name1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1.C=CC(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C32H26O8.C13H20O2/c1-2-30(35)40-25(19-38-23-13-15-26(28(33)17-23)31(36)21-9-5-3-6-10-21)20-39-24-14-16-27(29(34)18-24)32(37)22-11-7-4-8-12-22;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h2-18,25,33-34H,1,19-20H2;5,9-10H,1,6-8H2,2-4H3
InChIKeyKNPNMLWNHDVHKV-UHFFFAOYSA-N
XLogP8.05
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.85
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The IUPAC name of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate (CID 69007718) is 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate.
What is the SMILES notation for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The canonical SMILES for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is C=CC(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1.C=CC(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
The InChIKey is KNPNMLWNHDVHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8.C13H20O2/c1-2-30(35)40-25(19-38-23-13-15-26(28(33)17-23)31(36)21-9-5-3-6-10-21)20-39-24-14-16-27(29(34)18-24)32(37)22-11-7-4-8-12-22;1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h2-18,25,33-34H,1,19-20H2;5,9-10H,1,6-8H2,2-4H3.
What are the key properties of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate?
1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate has a molecular weight of 746.85 g/mol, XLogP of 8.05, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl prop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate is sourced from PubChem (CID 69007718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).