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

C27H35FO3 — CID 20779607

IUPAC(2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)O)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C27H35FO3/c1-8-13-31-25-16-23-22(20(17(2)3)11-12-27(23,6)7)15-21(25)19(5)24(28)10-9-18(4)14-26(29)30/h9-11,14-17H,8,12-13H2,1-7H3,(H,29,30)/b10-9+,18-14+,24-19+
InChIKeyAQRUNBVNKFBBLZ-TWBVSTRKSA-N
MW426.57 g/mol
LogP7.48
Rot. Bonds8

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

(2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (PubChem CID 20779607) has the molecular formula C27H35FO3 and a molecular weight of 426.57 g/mol. Its IUPAC name is (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
PubChem CID20779607
Molecular FormulaC27H35FO3
Molecular Weight426.57 g/mol
Exact Mass426.26
IUPAC Name(2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)O)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C27H35FO3/c1-8-13-31-25-16-23-22(20(17(2)3)11-12-27(23,6)7)15-21(25)19(5)24(28)10-9-18(4)14-26(29)30/h9-11,14-17H,8,12-13H2,1-7H3,(H,29,30)/b10-9+,18-14+,24-19+
InChIKeyAQRUNBVNKFBBLZ-TWBVSTRKSA-N
XLogP7.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 57.48
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-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (CID 20779607) is (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is CCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)O)C(C(C)C)=CCC2(C)C.
What is the InChIKey of (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The InChIKey is AQRUNBVNKFBBLZ-TWBVSTRKSA-N. The full InChI is InChI=1S/C27H35FO3/c1-8-13-31-25-16-23-22(20(17(2)3)11-12-27(23,6)7)15-21(25)19(5)24(28)10-9-18(4)14-26(29)30/h9-11,14-17H,8,12-13H2,1-7H3,(H,29,30)/b10-9+,18-14+,24-19+.
What are the key properties of (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid has a molecular weight of 426.57 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 20779607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).