7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene

C21H18BrFO2 — CID 167713719

IUPAC7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene
SMILESCOc1cc2cccc(OC)c2cc1/C=C\c1cc(F)cc(C)c1Br
InChIInChI=1S/C21H18BrFO2/c1-13-9-17(23)10-16(21(13)22)8-7-15-11-18-14(12-20(15)25-3)5-4-6-19(18)24-2/h4-12H,1-3H3/b8-7-
InChIKeyFTDSTLZKFYIJOE-FPLPWBNLSA-N
MW401.28 g/mol
LogP6.24
Rot. Bonds4

About 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene

7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene (PubChem CID 167713719) has the molecular formula C21H18BrFO2 and a molecular weight of 401.28 g/mol. Its IUPAC name is 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene.

Molecular Properties

Compound Name7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene
PubChem CID167713719
Molecular FormulaC21H18BrFO2
Molecular Weight401.28 g/mol
Exact Mass400.05
IUPAC Name7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene
SMILESCOc1cc2cccc(OC)c2cc1/C=C\c1cc(F)cc(C)c1Br
InChIInChI=1S/C21H18BrFO2/c1-13-9-17(23)10-16(21(13)22)8-7-15-11-18-14(12-20(15)25-3)5-4-6-19(18)24-2/h4-12H,1-3H3/b8-7-
InChIKeyFTDSTLZKFYIJOE-FPLPWBNLSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.28
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Multicaulin
CID 467782
2-Methoxy-1-[(2-methoxynaphthalen-1-yl)methyl]naphthalene
CID 96091
9-Methoxy-1,7-dimethylphenanthrene-3,6-diol
CID 390663
2-Benzyl-6-methoxy-naphthalen-1-ol
CID 20453515
2,4,7-Trimethoxyphenanthrene
CID 15693458
5-Ethenyl-2,7-dimethoxy-1,6-dimethylphenanthrene
CID 11000837
3,4,6-Trimethoxyphenanthrene
CID 86122044
6-(2-Fluoro-4-methoxyphenyl)naphthalen-1-ol
CID 56648218
6-(3-Fluoro-4-methoxyphenyl)naphthalen-1-ol
CID 56648220
7-Fluoro-1-methoxyphenanthrene
CID 164673626
9-Methoxy-1,7-dimethylphenanthrene
CID 91163854
7-Bromo-1-(7-bromo-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 10743041

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene?
The IUPAC name of 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene (CID 167713719) is 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene.
What is the SMILES notation for 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene?
The canonical SMILES for 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene is COc1cc2cccc(OC)c2cc1/C=C\c1cc(F)cc(C)c1Br.
What is the InChIKey of 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene?
The InChIKey is FTDSTLZKFYIJOE-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H18BrFO2/c1-13-9-17(23)10-16(21(13)22)8-7-15-11-18-14(12-20(15)25-3)5-4-6-19(18)24-2/h4-12H,1-3H3/b8-7-.
What are the key properties of 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene?
7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene has a molecular weight of 401.28 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-2-(2-bromo-5-fluoro-3-methylphenyl)ethenyl]-1,6-dimethoxynaphthalene is sourced from PubChem (CID 167713719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).