[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate

C22H20O4 — CID 126555024

IUPAC[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc2c(ccc3cc(OC(=O)C(C)C)ccc32)c1
InChIInChI=1S/C22H20O4/c1-13(2)21(23)25-17-7-9-19-15(11-17)5-6-16-12-18(8-10-20(16)19)26-22(24)14(3)4/h5-12,14H,1H2,2-4H3
InChIKeyKXJOHKJQKMZSIM-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.04
Rot. Bonds4

About [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate

[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate (PubChem CID 126555024) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
PubChem CID126555024
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc2c(ccc3cc(OC(=O)C(C)C)ccc32)c1
InChIInChI=1S/C22H20O4/c1-13(2)21(23)25-17-7-9-19-15(11-17)5-6-16-12-18(8-10-20(16)19)26-22(24)14(3)4/h5-12,14H,1H2,2-4H3
InChIKeyKXJOHKJQKMZSIM-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
CID 148930782
[6-[12-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-12-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl]naphthalen-2-yl] 2-methylpropanoate
CID 140948291
[4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate
CID 138525541
[6-(2-methylprop-2-enoxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 123278935
2-[10-fluoro-7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate
CID 161439354
[6-(3-methoxy-3-oxoprop-1-enyl)naphthalen-2-yl] 2-methylprop-2-enoate
CID 54241956

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate?
The IUPAC name of [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate (CID 126555024) is [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate.
What is the SMILES notation for [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate?
The canonical SMILES for [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc2c(ccc3cc(OC(=O)C(C)C)ccc32)c1.
What is the InChIKey of [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate?
The InChIKey is KXJOHKJQKMZSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-13(2)21(23)25-17-7-9-19-15(11-17)5-6-16-12-18(8-10-20(16)19)26-22(24)14(3)4/h5-12,14H,1H2,2-4H3.
What are the key properties of [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate?
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate is sourced from PubChem (CID 126555024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).