(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate

C22H22O3 — CID 59482774

IUPAC(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C22H22O3/c1-4-21(23)25-22(2,3)11-12-24-20-10-9-18-13-16-7-5-6-8-17(16)14-19(18)15-20/h4-10,13-15H,1,11-12H2,2-3H3
InChIKeyPNBZAYUWWNRZDL-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.27
Rot. Bonds6

About (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate

(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate (PubChem CID 59482774) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
PubChem CID59482774
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C22H22O3/c1-4-21(23)25-22(2,3)11-12-24-20-10-9-18-13-16-7-5-6-8-17(16)14-19(18)15-20/h4-10,13-15H,1,11-12H2,2-3H3
InChIKeyPNBZAYUWWNRZDL-UHFFFAOYSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.27
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_2', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
CID 59482831
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
2-methyl-4-naphthalen-2-yloxybutan-2-amine
CID 10561404
(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
CID 59482865
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
anthracen-2-ylmethyl prop-2-enoate
CID 163424587

Frequently Asked Questions

What is the IUPAC name of (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate?
The IUPAC name of (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate (CID 59482774) is (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate.
What is the SMILES notation for (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate?
The canonical SMILES for (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C)CCOc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate?
The InChIKey is PNBZAYUWWNRZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-4-21(23)25-22(2,3)11-12-24-20-10-9-18-13-16-7-5-6-8-17(16)14-19(18)15-20/h4-10,13-15H,1,11-12H2,2-3H3.
What are the key properties of (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate?
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate is sourced from PubChem (CID 59482774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).