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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Related Compounds

Bisacodyl
CID 2391
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
4-[6-(4-methoxyphenyl)-1H-inden-3-yl]pyridine
CID 25033656
3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
ethyl 1-(methylnitroso)-3-phenyl-6-[2-(pyridin-2-yl)ethoxy]-1H-indene-2-carboxylate
CID 11553704
5,7-Dimethyl-4-phenyl-6-(4-pyridyl)chromen-2-one
CID 71549486
3-[6-(Benzyloxy)-2-naphthyl]pyridine
CID 11702331
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(4-Methoxy-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11611425
7-[3-(Biphenyl-4-yloxymethyl)-2-pyridin-3-yl-bicyclo[2.2.1]hept-2-yl]-hept-5-enoic acid
CID 44295926
3-Pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035471
(3-Pyridylmethylene)indane 20a
CID 6539779
[(3S,8S,9S,10R,13S,14S,17S)-17-(6-ethoxy-4-pyridin-3-yl-2-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 145956809

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).