(2-chloro-3H-phenalen-1-yl) propanoate

C16H13ClO2 — CID 100922305

IUPAC(2-chloro-3H-phenalen-1-yl) propanoate
SMILESCCC(=O)OC1=C(Cl)Cc2cccc3cccc1c23
InChIInChI=1S/C16H13ClO2/c1-2-14(18)19-16-12-8-4-6-10-5-3-7-11(15(10)12)9-13(16)17/h3-8H,2,9H2,1H3
InChIKeyQXFDZEAMOIGZDA-UHFFFAOYSA-N
MW272.73 g/mol
LogP4.26
Rot. Bonds2

About (2-chloro-3H-phenalen-1-yl) propanoate

(2-chloro-3H-phenalen-1-yl) propanoate (PubChem CID 100922305) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is (2-chloro-3H-phenalen-1-yl) propanoate.

Molecular Properties

Compound Name(2-chloro-3H-phenalen-1-yl) propanoate
PubChem CID100922305
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name(2-chloro-3H-phenalen-1-yl) propanoate
SMILESCCC(=O)OC1=C(Cl)Cc2cccc3cccc1c23
InChIInChI=1S/C16H13ClO2/c1-2-14(18)19-16-12-8-4-6-10-5-3-7-11(15(10)12)9-13(16)17/h3-8H,2,9H2,1H3
InChIKeyQXFDZEAMOIGZDA-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-chloro-3H-phenalen-1-yl) propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2H-acenaphthylen-1-ylidene)acetate
CID 70179131
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
ethane;2-methylidene-3H-phenalen-1-one
CID 143157925
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
[2-chloro-3-(2-methylpropyl)phenyl] propanoate
CID 67822208
9H-fluorene;propanoic acid
CID 67831567
4-ethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 6455107
1,2-dihydroacenaphthylene;9H-fluorene;propane
CID 158482516
(8-chloronaphthalen-1-yl) 2-sulfanylacetate
CID 175067385
phenyl propanoate
CID 161258381
sodium;hydride;pyren-1-yl butanoate;trichlorocobalt
CID 175280808
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3H-phenalen-1-yl) propanoate?
The IUPAC name of (2-chloro-3H-phenalen-1-yl) propanoate (CID 100922305) is (2-chloro-3H-phenalen-1-yl) propanoate.
What is the SMILES notation for (2-chloro-3H-phenalen-1-yl) propanoate?
The canonical SMILES for (2-chloro-3H-phenalen-1-yl) propanoate is CCC(=O)OC1=C(Cl)Cc2cccc3cccc1c23.
What is the InChIKey of (2-chloro-3H-phenalen-1-yl) propanoate?
The InChIKey is QXFDZEAMOIGZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-2-14(18)19-16-12-8-4-6-10-5-3-7-11(15(10)12)9-13(16)17/h3-8H,2,9H2,1H3.
What are the key properties of (2-chloro-3H-phenalen-1-yl) propanoate?
(2-chloro-3H-phenalen-1-yl) propanoate has a molecular weight of 272.73 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3H-phenalen-1-yl) propanoate is sourced from PubChem (CID 100922305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).