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

C28H36BrFO3 — CID 22490783

IUPAC(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid
SMILESCCOc1c(/C(=C(F)\C=C\C(C)=C\C(=O)O)C(C)C)cc2c(c1Br)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C28H36BrFO3/c1-9-33-27-21(24(17(4)5)22(30)11-10-18(6)14-23(31)32)15-20-19(16(2)3)12-13-28(7,8)25(20)26(27)29/h10-12,14-17H,9,13H2,1-8H3,(H,31,32)/b11-10+,18-14+,24-22+
InChIKeyYPAKWXUIBGZRHQ-JZHQBDKPSA-N
MW519.50 g/mol
LogP8.49
Rot. Bonds8

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

(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid (PubChem CID 22490783) has the molecular formula C28H36BrFO3 and a molecular weight of 519.50 g/mol. Its IUPAC name is (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid
PubChem CID22490783
Molecular FormulaC28H36BrFO3
Molecular Weight519.50 g/mol
Exact Mass518.18
IUPAC Name(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid
SMILESCCOc1c(/C(=C(F)\C=C\C(C)=C\C(=O)O)C(C)C)cc2c(c1Br)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C28H36BrFO3/c1-9-33-27-21(24(17(4)5)22(30)11-10-18(6)14-23(31)32)15-20-19(16(2)3)12-13-28(7,8)25(20)26(27)29/h10-12,14-17H,9,13H2,1-8H3,(H,31,32)/b11-10+,18-14+,24-22+
InChIKeyYPAKWXUIBGZRHQ-JZHQBDKPSA-N
XLogP8.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 58.49
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-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid (CID 22490783) is (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid is CCOc1c(/C(=C(F)\C=C\C(C)=C\C(=O)O)C(C)C)cc2c(c1Br)C(C)(C)CC=C2C(C)C.
What is the InChIKey of (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid?
The InChIKey is YPAKWXUIBGZRHQ-JZHQBDKPSA-N. The full InChI is InChI=1S/C28H36BrFO3/c1-9-33-27-21(24(17(4)5)22(30)11-10-18(6)14-23(31)32)15-20-19(16(2)3)12-13-28(7,8)25(20)26(27)29/h10-12,14-17H,9,13H2,1-8H3,(H,31,32)/b11-10+,18-14+,24-22+.
What are the key properties of (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid?
(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid has a molecular weight of 519.50 g/mol, XLogP of 8.49, 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-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid is sourced from PubChem (CID 22490783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).