3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate

C39H38O4 — CID 164898826

IUPAC3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCC1(CCCOC(=O)C=CC)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c21
InChIInChI=1S/C39H38O4/c1-3-15-35(40)42-27-13-25-39(26-14-28-43-36(41)16-4-2)37-31(29-17-7-5-8-18-29)21-11-23-33(37)34-24-12-22-32(38(34)39)30-19-9-6-10-20-30/h3-12,15-24H,13-14,25-28H2,1-2H3
InChIKeyKMCXJETWKMAQAD-UHFFFAOYSA-N
MW570.73 g/mol
LogP9.09
Rot. Bonds12

About 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate

3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate (PubChem CID 164898826) has the molecular formula C39H38O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate
PubChem CID164898826
Molecular FormulaC39H38O4
Molecular Weight570.73 g/mol
Exact Mass570.28
IUPAC Name3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCC1(CCCOC(=O)C=CC)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c21
InChIInChI=1S/C39H38O4/c1-3-15-35(40)42-27-13-25-39(26-14-28-43-36(41)16-4-2)37-31(29-17-7-5-8-18-29)21-11-23-33(37)34-24-12-22-32(38(34)39)30-19-9-6-10-20-30/h3-12,15-24H,13-14,25-28H2,1-2H3
InChIKeyKMCXJETWKMAQAD-UHFFFAOYSA-N
XLogP9.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate?
The IUPAC name of 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate (CID 164898826) is 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate.
What is the SMILES notation for 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate?
The canonical SMILES for 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate is CC=CC(=O)OCCCC1(CCCOC(=O)C=CC)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c21.
What is the InChIKey of 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate?
The InChIKey is KMCXJETWKMAQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O4/c1-3-15-35(40)42-27-13-25-39(26-14-28-43-36(41)16-4-2)37-31(29-17-7-5-8-18-29)21-11-23-33(37)34-24-12-22-32(38(34)39)30-19-9-6-10-20-30/h3-12,15-24H,13-14,25-28H2,1-2H3.
What are the key properties of 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate?
3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate has a molecular weight of 570.73 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-but-2-enoyloxypropyl)-1,8-diphenylfluoren-9-yl]propyl but-2-enoate is sourced from PubChem (CID 164898826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).