1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene

C62H80O4 — CID 90835479

IUPAC1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
SMILESCC=Cc1ccc(C=Cc2cc(OC)c(C)cc2OCCCc2ccccc2)cc1.CC=Cc1ccc(C=Cc2cc(OCCCCCCCC)c(C)cc2OCCCCCCCC)cc1
InChIInChI=1S/C34H50O2.C28H30O2/c1-5-8-10-12-14-16-25-35-33-28-32(24-23-31-21-19-30(18-7-3)20-22-31)34(27-29(33)4)36-26-17-15-13-11-9-6-2;1-4-9-23-13-15-25(16-14-23)17-18-26-21-27(29-3)22(2)20-28(26)30-19-8-12-24-10-6-5-7-11-24/h7,18-24,27-28H,5-6,8-17,25-26H2,1-4H3;4-7,9-11,13-18,20-21H,8,12,19H2,1-3H3
InChIKeyGFZTVUWJEZYQBW-UHFFFAOYSA-N
MW889.32 g/mol
LogP17.90
Rot. Bonds28

About 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene

1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene (PubChem CID 90835479) has the molecular formula C62H80O4 and a molecular weight of 889.32 g/mol. Its IUPAC name is 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
PubChem CID90835479
Molecular FormulaC62H80O4
Molecular Weight889.32 g/mol
Exact Mass888.61
IUPAC Name1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
SMILESCC=Cc1ccc(C=Cc2cc(OC)c(C)cc2OCCCc2ccccc2)cc1.CC=Cc1ccc(C=Cc2cc(OCCCCCCCC)c(C)cc2OCCCCCCCC)cc1
InChIInChI=1S/C34H50O2.C28H30O2/c1-5-8-10-12-14-16-25-35-33-28-32(24-23-31-21-19-30(18-7-3)20-22-31)34(27-29(33)4)36-26-17-15-13-11-9-6-2;1-4-9-23-13-15-25(16-14-23)17-18-26-21-27(29-3)22(2)20-28(26)30-19-8-12-24-10-6-5-7-11-24/h7,18-24,27-28H,5-6,8-17,25-26H2,1-4H3;4-7,9-11,13-18,20-21H,8,12,19H2,1-3H3
InChIKeyGFZTVUWJEZYQBW-UHFFFAOYSA-N
XLogP17.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.32
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
CID 59950332
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
CID 90999937
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
CID 58038590
N-[4-[2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]phenyl]-N-(4-phenylphenyl)-4-prop-1-enylaniline
CID 54368987
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
The IUPAC name of 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene (CID 90835479) is 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
The canonical SMILES for 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene is CC=Cc1ccc(C=Cc2cc(OC)c(C)cc2OCCCc2ccccc2)cc1.CC=Cc1ccc(C=Cc2cc(OCCCCCCCC)c(C)cc2OCCCCCCCC)cc1.
What is the InChIKey of 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
The InChIKey is GFZTVUWJEZYQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O2.C28H30O2/c1-5-8-10-12-14-16-25-35-33-28-32(24-23-31-21-19-30(18-7-3)20-22-31)34(27-29(33)4)36-26-17-15-13-11-9-6-2;1-4-9-23-13-15-25(16-14-23)17-18-26-21-27(29-3)22(2)20-28(26)30-19-8-12-24-10-6-5-7-11-24/h7,18-24,27-28H,5-6,8-17,25-26H2,1-4H3;4-7,9-11,13-18,20-21H,8,12,19H2,1-3H3.
What are the key properties of 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene has a molecular weight of 889.32 g/mol, XLogP of 17.90, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene is sourced from PubChem (CID 90835479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).