[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate

C27H24N2O3 — CID 23527462

IUPAC[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cnc(C#Cc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)nc1
InChIInChI=1S/C27H24N2O3/c1-3-5-6-13-31-22-9-11-25-21(16-22)15-20-14-19(7-10-24(20)25)8-12-26-28-17-23(18-29-26)32-27(30)4-2/h4,7,9-11,14,16-18H,2-3,5-6,13,15H2,1H3
InChIKeyVDARJRZNIRYAER-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.11
Rot. Bonds7

About [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate

[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate (PubChem CID 23527462) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate
PubChem CID23527462
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cnc(C#Cc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)nc1
InChIInChI=1S/C27H24N2O3/c1-3-5-6-13-31-22-9-11-25-21(16-22)15-20-14-19(7-10-24(20)25)8-12-26-28-17-23(18-29-26)32-27(30)4-2/h4,7,9-11,14,16-18H,2-3,5-6,13,15H2,1H3
InChIKeyVDARJRZNIRYAER-UHFFFAOYSA-N
XLogP5.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate
CID 22630261
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate
CID 23527506
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene
CID 162234493
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
CID 171488376
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581

Frequently Asked Questions

What is the IUPAC name of [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate?
The IUPAC name of [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate (CID 23527462) is [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate.
What is the SMILES notation for [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate?
The canonical SMILES for [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate is C=CC(=O)Oc1cnc(C#Cc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)nc1.
What is the InChIKey of [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate?
The InChIKey is VDARJRZNIRYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-3-5-6-13-31-22-9-11-25-21(16-22)15-20-14-19(7-10-24(20)25)8-12-26-28-17-23(18-29-26)32-27(30)4-2/h4,7,9-11,14,16-18H,2-3,5-6,13,15H2,1H3.
What are the key properties of [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate?
[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate has a molecular weight of 424.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate is sourced from PubChem (CID 23527462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).