3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene

C24H17BrF2O — CID 167713726

IUPAC3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene
SMILESCOc1ccc2c(ccc3c(F)c(F)c(/C=C\c4cccc(C)c4Br)cc32)c1
InChIInChI=1S/C24H17BrF2O/c1-14-4-3-5-15(22(14)25)6-7-17-13-21-19-11-9-18(28-2)12-16(19)8-10-20(21)24(27)23(17)26/h3-13H,1-2H3/b7-6-
InChIKeyBYARTIOFGTXSIU-SREVYHEPSA-N
MW439.30 g/mol
LogP7.52
Rot. Bonds3

About 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene

3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene (PubChem CID 167713726) has the molecular formula C24H17BrF2O and a molecular weight of 439.30 g/mol. Its IUPAC name is 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene.

Molecular Properties

Compound Name3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene
PubChem CID167713726
Molecular FormulaC24H17BrF2O
Molecular Weight439.30 g/mol
Exact Mass438.04
IUPAC Name3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene
SMILESCOc1ccc2c(ccc3c(F)c(F)c(/C=C\c4cccc(C)c4Br)cc32)c1
InChIInChI=1S/C24H17BrF2O/c1-14-4-3-5-15(22(14)25)6-7-17-13-21-19-11-9-18(28-2)12-16(19)8-10-20(21)24(27)23(17)26/h3-13H,1-2H3/b7-6-
InChIKeyBYARTIOFGTXSIU-SREVYHEPSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

AR-D38 2,7-Dimethoxyphenanthrene
CID 299494
(S)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthyl
CID 394170
6,6'-Dimethoxy-2,2'-binaphthalenyl
CID 349174
1-Methoxypyrene
CID 160236
2-[(Z)-2-(4-fluoro-3-methoxyphenyl)ethenyl]naphthalene
CID 44388025
3,6,11,14-Tetramethoxydibenzo(g,p)chrysene
CID 43237
1,1'-Binaphthalene, 2-methoxy-
CID 378885
3,6-Dimethoxyphenanthrene
CID 617168
2-Methoxy-6-[3-methoxy-5-(6-methoxy-2-naphthyl)phenyl]naphthalene
CID 59443492
2-Methoxybenzo[c]phenanthrene
CID 263303
1,6-Dimethoxypyrene
CID 9543291
2-Methoxy-6-(4-trifluoromethylphenyl)naphthalene
CID 627413

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
The IUPAC name of 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene (CID 167713726) is 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene.
What is the SMILES notation for 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
The canonical SMILES for 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene is COc1ccc2c(ccc3c(F)c(F)c(/C=C\c4cccc(C)c4Br)cc32)c1.
What is the InChIKey of 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
The InChIKey is BYARTIOFGTXSIU-SREVYHEPSA-N. The full InChI is InChI=1S/C24H17BrF2O/c1-14-4-3-5-15(22(14)25)6-7-17-13-21-19-11-9-18(28-2)12-16(19)8-10-20(21)24(27)23(17)26/h3-13H,1-2H3/b7-6-.
What are the key properties of 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene?
3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene has a molecular weight of 439.30 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(2-bromo-3-methylphenyl)ethenyl]-1,2-difluoro-7-methoxyphenanthrene is sourced from PubChem (CID 167713726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).