1H-phenalen-1-yl prop-2-enoate

C16H12O2 — CID 164546878

IUPAC1H-phenalen-1-yl prop-2-enoate
SMILESC=CC(=O)OC1C=Cc2cccc3cccc1c23
InChIInChI=1S/C16H12O2/c1-2-15(17)18-14-10-9-12-6-3-5-11-7-4-8-13(14)16(11)12/h2-10,14H,1H2
InChIKeyIXRRCIYMSKYYBH-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.64
Rot. Bonds2

About 1H-phenalen-1-yl prop-2-enoate

1H-phenalen-1-yl prop-2-enoate (PubChem CID 164546878) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1H-phenalen-1-yl prop-2-enoate.

Molecular Properties

Compound Name1H-phenalen-1-yl prop-2-enoate
PubChem CID164546878
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name1H-phenalen-1-yl prop-2-enoate
SMILESC=CC(=O)OC1C=Cc2cccc3cccc1c23
InChIInChI=1S/C16H12O2/c1-2-15(17)18-14-10-9-12-6-3-5-11-7-4-8-13(14)16(11)12/h2-10,14H,1H2
InChIKeyIXRRCIYMSKYYBH-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552
2-methylprop-2-enoyl 2-methyl-3-(1H-phenalen-1-yl)prop-2-enoate
CID 174432101
cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol
CID 175310515
[chloro(1H-phenalen-1-yloxy)phosphinothioyl] hypochlorite
CID 175294006
1-chloro-1H-phenalene
CID 118456888
1H-inden-1-yl carbamate
CID 57124867
N-(1H-phenalen-1-yl)-1H-phenalen-1-amine
CID 23024201
oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid
CID 87790894
1-(1-phenylethenyl)-1H-phenalene
CID 174392625
1H-inden-1-yl 2,2,2-trichloroacetate
CID 134849846
CID 174146075
CID 174146075
benzene-1,4-dicarboxamide;1H-phenalene-1-sulfinate
CID 174716084

Frequently Asked Questions

What is the IUPAC name of 1H-phenalen-1-yl prop-2-enoate?
The IUPAC name of 1H-phenalen-1-yl prop-2-enoate (CID 164546878) is 1H-phenalen-1-yl prop-2-enoate.
What is the SMILES notation for 1H-phenalen-1-yl prop-2-enoate?
The canonical SMILES for 1H-phenalen-1-yl prop-2-enoate is C=CC(=O)OC1C=Cc2cccc3cccc1c23.
What is the InChIKey of 1H-phenalen-1-yl prop-2-enoate?
The InChIKey is IXRRCIYMSKYYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c1-2-15(17)18-14-10-9-12-6-3-5-11-7-4-8-13(14)16(11)12/h2-10,14H,1H2.
What are the key properties of 1H-phenalen-1-yl prop-2-enoate?
1H-phenalen-1-yl prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-phenalen-1-yl prop-2-enoate is sourced from PubChem (CID 164546878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).