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

C27H34BrFO3 — CID 11477648

IUPAC(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylnona-2,4,6-trienoic acid
SMILESCCOc1c(/C(CC)=C(F)\C=C\C(C)=C\C(=O)O)cc2c(c1Br)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C27H34BrFO3/c1-8-18(22(29)11-10-17(5)14-23(30)31)21-15-20-19(16(3)4)12-13-27(6,7)24(20)25(28)26(21)32-9-2/h10-12,14-16H,8-9,13H2,1-7H3,(H,30,31)/b11-10+,17-14+,22-18+
InChIKeyZYRUBHDVSDIIFW-FUYGTQTRSA-N
MW505.47 g/mol
LogP8.25
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-methylnona-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-methylnona-2,4,6-trienoic acid (PubChem CID 11477648) has the molecular formula C27H34BrFO3 and a molecular weight of 505.47 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-methylnona-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-methylnona-2,4,6-trienoic acid
PubChem CID11477648
Molecular FormulaC27H34BrFO3
Molecular Weight505.47 g/mol
Exact Mass504.17
IUPAC Name(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylnona-2,4,6-trienoic acid
SMILESCCOc1c(/C(CC)=C(F)\C=C\C(C)=C\C(=O)O)cc2c(c1Br)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C27H34BrFO3/c1-8-18(22(29)11-10-17(5)14-23(30)31)21-15-20-19(16(3)4)12-13-27(6,7)24(20)25(28)26(21)32-9-2/h10-12,14-16H,8-9,13H2,1-7H3,(H,30,31)/b11-10+,17-14+,22-18+
InChIKeyZYRUBHDVSDIIFW-FUYGTQTRSA-N
XLogP8.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 58.25
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-methylnona-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-methylnona-2,4,6-trienoic acid (CID 11477648) is (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylnona-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-methylnona-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-methylnona-2,4,6-trienoic acid is CCOc1c(/C(CC)=C(F)\C=C\C(C)=C\C(=O)O)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-methylnona-2,4,6-trienoic acid?
The InChIKey is ZYRUBHDVSDIIFW-FUYGTQTRSA-N. The full InChI is InChI=1S/C27H34BrFO3/c1-8-18(22(29)11-10-17(5)14-23(30)31)21-15-20-19(16(3)4)12-13-27(6,7)24(20)25(28)26(21)32-9-2/h10-12,14-16H,8-9,13H2,1-7H3,(H,30,31)/b11-10+,17-14+,22-18+.
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-methylnona-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-methylnona-2,4,6-trienoic acid has a molecular weight of 505.47 g/mol, XLogP of 8.25, 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-methylnona-2,4,6-trienoic acid is sourced from PubChem (CID 11477648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).