3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate

C21H16O2 — CID 123764756

IUPAC3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC#Cc1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C21H16O2/c1-15(2)21(22)23-13-5-6-16-9-12-20-18(14-16)11-10-17-7-3-4-8-19(17)20/h3-4,7-12,14H,1,13H2,2H3
InChIKeyPTXNNRZHSBHKCJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.46
Rot. Bonds2

About 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate

3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate (PubChem CID 123764756) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate
PubChem CID123764756
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC#Cc1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C21H16O2/c1-15(2)21(22)23-13-5-6-16-9-12-20-18(14-16)11-10-17-7-3-4-8-19(17)20/h3-4,7-12,14H,1,13H2,2H3
InChIKeyPTXNNRZHSBHKCJ-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate
CID 123158017
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate
CID 123333199
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2-methylprop-2-enoate;4-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]butyl 2-methylprop-2-enoate;3-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate;9-[4-[4-[4-(9-prop-2-enoyloxynonoxy)phenyl]buta-1,3-diynyl]phenoxy]nonyl prop-2-enoate
CID 159289136
(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate
CID 158316032
chrysene;2-methylprop-1-ene
CID 173244266
(2-anthracen-9-yloxy-2-oxoethyl) 2-methylprop-2-enoate
CID 177106308
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
trimethyl(2-phenanthren-2-ylethynyl)silane
CID 131953552
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
(6-hydroxynaphthalen-1-yl)methyl 2-methylprop-2-enoate
CID 126550127
2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 126729648

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate?
The IUPAC name of 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate (CID 123764756) is 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate?
The canonical SMILES for 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC#Cc1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate?
The InChIKey is PTXNNRZHSBHKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-15(2)21(22)23-13-5-6-16-9-12-20-18(14-16)11-10-17-7-3-4-8-19(17)20/h3-4,7-12,14H,1,13H2,2H3.
What are the key properties of 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate?
3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate is sourced from PubChem (CID 123764756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).