(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate

C25H24O2 — CID 166992920

IUPAC(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H24O2/c1-5-22(26)27-25(3,4)15-16(2)20-13-11-19-10-9-17-7-6-8-18-12-14-21(20)24(19)23(17)18/h5-14,16H,1,15H2,2-4H3
InChIKeyJFGAWWXIDLIYGL-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.59
Rot. Bonds5

About (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate

(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate (PubChem CID 166992920) has the molecular formula C25H24O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate
PubChem CID166992920
Molecular FormulaC25H24O2
Molecular Weight356.47 g/mol
Exact Mass356.18
IUPAC Name(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H24O2/c1-5-22(26)27-25(3,4)15-16(2)20-13-11-19-10-9-17-7-6-8-18-12-14-21(20)24(19)23(17)18/h5-14,16H,1,15H2,2-4H3
InChIKeyJFGAWWXIDLIYGL-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.59
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'}

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Related Compounds

[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
CID 59482831
3-pyren-1-ylbutan-2-one
CID 129287617
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid
CID 174976086
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
CID 59482774
[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate
CID 59482876
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate
CID 59832766
3-butan-2-ylperylene
CID 22974645
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate?
The IUPAC name of (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate (CID 166992920) is (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate.
What is the SMILES notation for (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate?
The canonical SMILES for (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate?
The InChIKey is JFGAWWXIDLIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O2/c1-5-22(26)27-25(3,4)15-16(2)20-13-11-19-10-9-17-7-6-8-18-12-14-21(20)24(19)23(17)18/h5-14,16H,1,15H2,2-4H3.
What are the key properties of (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate?
(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate has a molecular weight of 356.47 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate is sourced from PubChem (CID 166992920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).