3-anthracen-1-ylpropyl 2-methylprop-2-enoate

C21H20O2 — CID 164705675

IUPAC3-anthracen-1-ylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H20O2/c1-15(2)21(22)23-12-6-11-16-9-5-10-19-13-17-7-3-4-8-18(17)14-20(16)19/h3-5,7-10,13-14H,1,6,11-12H2,2H3
InChIKeyDEDGSDDPHNZNEX-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.04
Rot. Bonds5

About 3-anthracen-1-ylpropyl 2-methylprop-2-enoate

3-anthracen-1-ylpropyl 2-methylprop-2-enoate (PubChem CID 164705675) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-anthracen-1-ylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-anthracen-1-ylpropyl 2-methylprop-2-enoate
PubChem CID164705675
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name3-anthracen-1-ylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H20O2/c1-15(2)21(22)23-12-6-11-16-9-5-10-19-13-17-7-3-4-8-18(17)14-20(16)19/h3-5,7-10,13-14H,1,6,11-12H2,2H3
InChIKeyDEDGSDDPHNZNEX-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-trimethoxysilylphenyl)propyl 2-methylprop-2-enoate
CID 174994672
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
CID 175978198
CID 175978198
2-(2-naphthalen-2-ylacetyl)oxyethyl 2-methylprop-2-enoate
CID 101047899
3-(2,3-diethoxy-4-propylphenyl)propyl 2-methylprop-2-enoate
CID 151563185
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
CID 175430162
3-[2-[ethoxy(methyl)silyl]phenyl]propyl 2-methylprop-2-enoate
CID 137327835
3-naphthalen-1-ylpropyl carbamate
CID 175301350
5-(2-phenylphenyl)pentyl 2-methylprop-2-enoate
CID 171768668

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-1-ylpropyl 2-methylprop-2-enoate?
The IUPAC name of 3-anthracen-1-ylpropyl 2-methylprop-2-enoate (CID 164705675) is 3-anthracen-1-ylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-anthracen-1-ylpropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-anthracen-1-ylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cccc2cc3ccccc3cc12.
What is the InChIKey of 3-anthracen-1-ylpropyl 2-methylprop-2-enoate?
The InChIKey is DEDGSDDPHNZNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-15(2)21(22)23-12-6-11-16-9-5-10-19-13-17-7-3-4-8-18(17)14-20(16)19/h3-5,7-10,13-14H,1,6,11-12H2,2H3.
What are the key properties of 3-anthracen-1-ylpropyl 2-methylprop-2-enoate?
3-anthracen-1-ylpropyl 2-methylprop-2-enoate has a molecular weight of 304.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-1-ylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 164705675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).