(2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid

C24H22Br2O3 — CID 102250078

IUPAC(2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid
SMILESCOc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O)ccc1Br
InChIInChI=1S/C24H22Br2O3/c1-29-23-19-20(17-18-22(23)26)21(25)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(27)28/h2-19H,1H3,(H,27,28)/b4-2+,5-3+,8-6+,9-7+,12-10+,13-11+,16-14+,21-15-
InChIKeyIFFKAWQPLQNATG-IZHSVLGNSA-N
MW518.25 g/mol
LogP7.17
Rot. Bonds10

About (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid

(2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid (PubChem CID 102250078) has the molecular formula C24H22Br2O3 and a molecular weight of 518.25 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid
PubChem CID102250078
Molecular FormulaC24H22Br2O3
Molecular Weight518.25 g/mol
Exact Mass515.99
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid
SMILESCOc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O)ccc1Br
InChIInChI=1S/C24H22Br2O3/c1-29-23-19-20(17-18-22(23)26)21(25)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(27)28/h2-19H,1H3,(H,27,28)/b4-2+,5-3+,8-6+,9-7+,12-10+,13-11+,16-14+,21-15-
InChIKeyIFFKAWQPLQNATG-IZHSVLGNSA-N
XLogP7.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.25
LogP ≤ 57.17
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'}

Analyze (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with MolForge

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Related Compounds

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CID 118830209
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
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CID 67216049
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
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(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620055
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CID 82868181
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid (CID 102250078) is (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid is COc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O)ccc1Br.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
The InChIKey is IFFKAWQPLQNATG-IZHSVLGNSA-N. The full InChI is InChI=1S/C24H22Br2O3/c1-29-23-19-20(17-18-22(23)26)21(25)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(27)28/h2-19H,1H3,(H,27,28)/b4-2+,5-3+,8-6+,9-7+,12-10+,13-11+,16-14+,21-15-.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
(2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid has a molecular weight of 518.25 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E,16Z)-17-bromo-17-(4-bromo-3-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid is sourced from PubChem (CID 102250078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).