[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate

C24H26O3 — CID 59482831

IUPAC[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C24H26O3/c1-5-23(25)27-24(3,4)14-15-26-17(2)20-13-12-19-11-10-18-8-6-7-9-21(18)22(19)16-20/h5-13,16-17H,1,14-15H2,2-4H3
InChIKeyVWUIMIIXHKCWSH-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.97
Rot. Bonds7

About [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate

[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate (PubChem CID 59482831) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
PubChem CID59482831
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C24H26O3/c1-5-23(25)27-24(3,4)14-15-26-17(2)20-13-12-19-11-10-18-8-6-7-9-21(18)22(19)16-20/h5-13,16-17H,1,14-15H2,2-4H3
InChIKeyVWUIMIIXHKCWSH-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate
CID 59482876
[2-methyl-4-(1-naphthalen-2-ylethoxy)butan-2-yl] 2-methylprop-2-enoate
CID 59482716
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
CID 59482774
[3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate
CID 162213749
[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 59482784
(2-methyl-4-pyren-1-ylpentan-2-yl) prop-2-enoate
CID 166992920
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
CID 59482865
(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
1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid
CID 174976086
phenanthrene;prop-2-enoic acid
CID 88600118

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate?
The IUPAC name of [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate (CID 59482831) is [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate?
The canonical SMILES for [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CCOC(C)c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate?
The InChIKey is VWUIMIIXHKCWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-5-23(25)27-24(3,4)14-15-26-17(2)20-13-12-19-11-10-18-8-6-7-9-21(18)22(19)16-20/h5-13,16-17H,1,14-15H2,2-4H3.
What are the key properties of [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate?
[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate has a molecular weight of 362.47 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate is sourced from PubChem (CID 59482831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).