1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene

C46H43ClO3 — CID 159192069

IUPAC1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccccc1.COc1ccc(CC(Cl)=C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27ClO3.C20H16/c1-28-23-10-4-19(5-11-23)16-22(17-20-6-12-24(29-2)13-7-20)26(27)18-21-8-14-25(30-3)15-9-21;1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h4-15H,16-18H2,1-3H3;1-16H
InChIKeyKOFDGFQMRFNCJC-UHFFFAOYSA-N
MW679.30 g/mol
LogP11.51
Rot. Bonds12

About 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene

1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene (PubChem CID 159192069) has the molecular formula C46H43ClO3 and a molecular weight of 679.30 g/mol. Its IUPAC name is 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene.

Molecular Properties

Compound Name1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene
PubChem CID159192069
Molecular FormulaC46H43ClO3
Molecular Weight679.30 g/mol
Exact Mass678.29
IUPAC Name1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccccc1.COc1ccc(CC(Cl)=C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27ClO3.C20H16/c1-28-23-10-4-19(5-11-23)16-22(17-20-6-12-24(29-2)13-7-20)26(27)18-21-8-14-25(30-3)15-9-21;1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h4-15H,16-18H2,1-3H3;1-16H
InChIKeyKOFDGFQMRFNCJC-UHFFFAOYSA-N
XLogP11.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.30
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]pyridine
CID 122218067
4-[(Z)-2-(4-methoxyphenyl)-2-[4-[(E)-1-(4-methoxyphenyl)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 163788418
[4-[2-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-1-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]methanol
CID 58991857
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
1-[2,2-bis(4-methoxyphenyl)ethenyl]-4-bromobenzene
CID 66556000
1-(4,4-diphenylbut-3-enyl)-4-methoxybenzene
CID 11415775
CID 173126547
CID 173126547
4-[(E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enyl]phenol
CID 46867451
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
1-[(Z)-2,4-diphenylbut-2-enyl]-4-methoxybenzene
CID 101240761
(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one
CID 11701747
1-[(E)-1,2-diphenylethenyl]-4-methoxy-2-methylsulfinylbenzene
CID 135066313

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene?
The IUPAC name of 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene (CID 159192069) is 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene.
What is the SMILES notation for 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene?
The canonical SMILES for 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene is C(=C(c1ccccc1)c1ccccc1)c1ccccc1.COc1ccc(CC(Cl)=C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene?
The InChIKey is KOFDGFQMRFNCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO3.C20H16/c1-28-23-10-4-19(5-11-23)16-22(17-20-6-12-24(29-2)13-7-20)26(27)18-21-8-14-25(30-3)15-9-21;1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h4-15H,16-18H2,1-3H3;1-16H.
What are the key properties of 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene?
1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene has a molecular weight of 679.30 g/mol, XLogP of 11.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]but-2-enyl]-4-methoxybenzene;1,2-diphenylethenylbenzene is sourced from PubChem (CID 159192069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).