3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate

C35H35NO3 — CID 23527477

IUPAC3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc4c(c3)Cc3cc(CCCCC)ccc3-4)nc2)cc1
InChIInChI=1S/C35H35NO3/c1-3-5-6-8-25-9-16-32-29(21-25)23-30-22-27(12-17-33(30)32)34-18-13-28(24-36-34)26-10-14-31(15-11-26)38-19-7-20-39-35(37)4-2/h4,9-18,21-22,24H,2-3,5-8,19-20,23H2,1H3
InChIKeyRUBBMKKGSOOYCC-UHFFFAOYSA-N
MW517.67 g/mol
LogP8.22
Rot. Bonds12

About 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate

3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate (PubChem CID 23527477) has the molecular formula C35H35NO3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate
PubChem CID23527477
Molecular FormulaC35H35NO3
Molecular Weight517.67 g/mol
Exact Mass517.26
IUPAC Name3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc4c(c3)Cc3cc(CCCCC)ccc3-4)nc2)cc1
InChIInChI=1S/C35H35NO3/c1-3-5-6-8-25-9-16-32-29(21-25)23-30-22-27(12-17-33(30)32)34-18-13-28(24-36-34)26-10-14-31(15-11-26)38-19-7-20-39-35(37)4-2/h4,9-18,21-22,24H,2-3,5-8,19-20,23H2,1H3
InChIKeyRUBBMKKGSOOYCC-UHFFFAOYSA-N
XLogP8.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 58.22
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-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate (CID 23527477) is 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc4c(c3)Cc3cc(CCCCC)ccc3-4)nc2)cc1.
What is the InChIKey of 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate?
The InChIKey is RUBBMKKGSOOYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO3/c1-3-5-6-8-25-9-16-32-29(21-25)23-30-22-27(12-17-33(30)32)34-18-13-28(24-36-34)26-10-14-31(15-11-26)38-19-7-20-39-35(37)4-2/h4,9-18,21-22,24H,2-3,5-8,19-20,23H2,1H3.
What are the key properties of 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate?
3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate has a molecular weight of 517.67 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(7-pentyl-9H-fluoren-2-yl)-3-pyridinyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 23527477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).