(2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

C26H32ClFO3 — CID 22490846

IUPAC(2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C26H32ClFO3/c1-8-31-25-19(17(5)21(28)10-9-16(4)13-22(29)30)14-20-18(15(2)3)11-12-26(6,7)23(20)24(25)27/h9-11,13-15H,8,12H2,1-7H3,(H,29,30)/b10-9+,16-13+,21-17+
InChIKeyGBJVCAKZJBVBOD-DEFOOEFPSA-N
MW446.99 g/mol
LogP7.75
Rot. Bonds7

About (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (PubChem CID 22490846) has the molecular formula C26H32ClFO3 and a molecular weight of 446.99 g/mol. Its IUPAC name is (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
PubChem CID22490846
Molecular FormulaC26H32ClFO3
Molecular Weight446.99 g/mol
Exact Mass446.20
IUPAC Name(2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C26H32ClFO3/c1-8-31-25-19(17(5)21(28)10-9-16(4)13-22(29)30)14-20-18(15(2)3)11-12-26(6,7)23(20)24(25)27/h9-11,13-15H,8,12H2,1-7H3,(H,29,30)/b10-9+,16-13+,21-17+
InChIKeyGBJVCAKZJBVBOD-DEFOOEFPSA-N
XLogP7.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (CID 22490846) is (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is CCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C.
What is the InChIKey of (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The InChIKey is GBJVCAKZJBVBOD-DEFOOEFPSA-N. The full InChI is InChI=1S/C26H32ClFO3/c1-8-31-25-19(17(5)21(28)10-9-16(4)13-22(29)30)14-20-18(15(2)3)11-12-26(6,7)23(20)24(25)27/h9-11,13-15H,8,12H2,1-7H3,(H,29,30)/b10-9+,16-13+,21-17+.
What are the key properties of (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid has a molecular weight of 446.99 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 22490846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).