ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate

C27H36F2O3 — CID 142926439

IUPACethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/C(F)=C(/CC)c1cc2c(cc1O)C(C)(C)CCC2(C)CC
InChIInChI=1S/C27H36F2O3/c1-8-18(22(28)12-11-17(4)24(29)25(31)32-10-3)19-15-21-20(16-23(19)30)26(5,6)13-14-27(21,7)9-2/h11-12,15-16,30H,8-10,13-14H2,1-7H3/b12-11+,22-18+,24-17-
InChIKeyAESOZGPACXANHG-DIBFJXPCSA-N
MW446.58 g/mol
LogP7.58
Rot. Bonds7

About ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate

ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate (PubChem CID 142926439) has the molecular formula C27H36F2O3 and a molecular weight of 446.58 g/mol. Its IUPAC name is ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate
PubChem CID142926439
Molecular FormulaC27H36F2O3
Molecular Weight446.58 g/mol
Exact Mass446.26
IUPAC Nameethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/C(F)=C(/CC)c1cc2c(cc1O)C(C)(C)CCC2(C)CC
InChIInChI=1S/C27H36F2O3/c1-8-18(22(28)12-11-17(4)24(29)25(31)32-10-3)19-15-21-20(16-23(19)30)26(5,6)13-14-27(21,7)9-2/h11-12,15-16,30H,8-10,13-14H2,1-7H3/b12-11+,22-18+,24-17-
InChIKeyAESOZGPACXANHG-DIBFJXPCSA-N
XLogP7.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate?
The IUPAC name of ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate (CID 142926439) is ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate.
What is the SMILES notation for ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate?
The canonical SMILES for ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate is CCOC(=O)/C(F)=C(C)/C=C/C(F)=C(/CC)c1cc2c(cc1O)C(C)(C)CCC2(C)CC.
What is the InChIKey of ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate?
The InChIKey is AESOZGPACXANHG-DIBFJXPCSA-N. The full InChI is InChI=1S/C27H36F2O3/c1-8-18(22(28)12-11-17(4)24(29)25(31)32-10-3)19-15-21-20(16-23(19)30)26(5,6)13-14-27(21,7)9-2/h11-12,15-16,30H,8-10,13-14H2,1-7H3/b12-11+,22-18+,24-17-.
What are the key properties of ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate?
ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate has a molecular weight of 446.58 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate is sourced from PubChem (CID 142926439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).