[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C25H25F3O3 — CID 59482784

IUPAC[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)CCOC(C)c1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H25F3O3/c1-16(25(26,27)28)23(29)31-24(3,4)13-14-30-17(2)22-15-18-9-5-6-10-19(18)20-11-7-8-12-21(20)22/h5-12,15,17H,1,13-14H2,2-4H3
InChIKeySDLAHSCVCKOTNX-UHFFFAOYSA-N
MW430.47 g/mol
LogP6.90
Rot. Bonds7

About [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59482784) has the molecular formula C25H25F3O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID59482784
Molecular FormulaC25H25F3O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)CCOC(C)c1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H25F3O3/c1-16(25(26,27)28)23(29)31-24(3,4)13-14-30-17(2)22-15-18-9-5-6-10-19(18)20-11-7-8-12-21(20)22/h5-12,15,17H,1,13-14H2,2-4H3
InChIKeySDLAHSCVCKOTNX-UHFFFAOYSA-N
XLogP6.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.90
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'}

Analyze [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate 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

[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-naphthalen-2-ylethoxy)butan-2-yl] 2-methylprop-2-enoate
CID 59482716
[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
CID 59482831
(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate
CID 59482827
9-(1-methoxyethyl)phenanthrene
CID 59800346
[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate
CID 59482876
[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 121306738
[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
CID 59482739
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
5-(3-butylnaphthalen-1-yl)-6,6,6-trifluoro-4-methoxy-3-oxohexanenitrile
CID 54317573
1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate
CID 176884513
2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
CID 121278690

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 59482784) is [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(C)CCOC(C)c1cc2ccccc2c2ccccc12)C(F)(F)F.
What is the InChIKey of [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SDLAHSCVCKOTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O3/c1-16(25(26,27)28)23(29)31-24(3,4)13-14-30-17(2)22-15-18-9-5-6-10-19(18)20-11-7-8-12-21(20)22/h5-12,15,17H,1,13-14H2,2-4H3.
What are the key properties of [2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 430.47 g/mol, XLogP of 6.90, 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-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59482784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).