2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene

C36H30F2O2 — CID 59972363

IUPAC2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene
SMILESCOc1cc(/C=C(\c2ccc(F)cc2)c2ccc3cc(C)ccc3c2)c(OC)cc1/C=C(/C)c1ccc(F)cc1
InChIInChI=1S/C36H30F2O2/c1-23-5-6-28-19-29(8-7-27(28)17-23)34(26-11-15-33(38)16-12-26)20-31-22-35(39-3)30(21-36(31)40-4)18-24(2)25-9-13-32(37)14-10-25/h5-22H,1-4H3/b24-18-,34-20+
InChIKeyRSXLXOQKVTYAKB-PPSNSAGPSA-N
MW532.63 g/mol
LogP9.59
Rot. Bonds7

About 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene

2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene (PubChem CID 59972363) has the molecular formula C36H30F2O2 and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene.

Molecular Properties

Compound Name2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene
PubChem CID59972363
Molecular FormulaC36H30F2O2
Molecular Weight532.63 g/mol
Exact Mass532.22
IUPAC Name2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene
SMILESCOc1cc(/C=C(\c2ccc(F)cc2)c2ccc3cc(C)ccc3c2)c(OC)cc1/C=C(/C)c1ccc(F)cc1
InChIInChI=1S/C36H30F2O2/c1-23-5-6-28-19-29(8-7-27(28)17-23)34(26-11-15-33(38)16-12-26)20-31-22-35(39-3)30(21-36(31)40-4)18-24(2)25-9-13-32(37)14-10-25/h5-22H,1-4H3/b24-18-,34-20+
InChIKeyRSXLXOQKVTYAKB-PPSNSAGPSA-N
XLogP9.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 59.59
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

2,4-dimethoxy-1-[2-(4-methylphenyl)prop-1-enyl]benzene
CID 59073216
1,4-dimethoxy-2-methyl-5-[(E)-2-phenylprop-1-enyl]benzene
CID 10707027
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248232
(E)-3-(4-fluorophenyl)-3-(3-methoxy-4-methylphenyl)prop-2-enamide
CID 58478982
(Z)-2-(4-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 83953150
1-[2,2-bis(4-methoxyphenyl)ethenyl]-3-methylbenzene
CID 162409717
(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
CID 116822604
(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 69166539
9-[2-[2-[(E)-2-(4-methoxyphenyl)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]-10-methylanthracene
CID 157180740
(Z)-1-(6-methylnaphthalen-2-yl)prop-1-en-1-amine
CID 166649494
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?
The IUPAC name of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene (CID 59972363) is 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene.
What is the SMILES notation for 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?
The canonical SMILES for 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene is COc1cc(/C=C(\c2ccc(F)cc2)c2ccc3cc(C)ccc3c2)c(OC)cc1/C=C(/C)c1ccc(F)cc1.
What is the InChIKey of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?
The InChIKey is RSXLXOQKVTYAKB-PPSNSAGPSA-N. The full InChI is InChI=1S/C36H30F2O2/c1-23-5-6-28-19-29(8-7-27(28)17-23)34(26-11-15-33(38)16-12-26)20-31-22-35(39-3)30(21-36(31)40-4)18-24(2)25-9-13-32(37)14-10-25/h5-22H,1-4H3/b24-18-,34-20+.
What are the key properties of 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene?
2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene has a molecular weight of 532.63 g/mol, XLogP of 9.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-fluorophenyl)-2-[4-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-2,5-dimethoxyphenyl]ethenyl]-6-methylnaphthalene is sourced from PubChem (CID 59972363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).