1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene

C37H40O2 — CID 59950332

IUPAC1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
SMILESCC=Cc1ccc(C=Cc2cc(OCCCc3ccccc3)c(CC)cc2OCCCc2ccccc2)cc1
InChIInChI=1S/C37H40O2/c1-3-13-30-20-22-33(23-21-30)24-25-35-29-36(38-26-11-18-31-14-7-5-8-15-31)34(4-2)28-37(35)39-27-12-19-32-16-9-6-10-17-32/h3,5-10,13-17,20-25,28-29H,4,11-12,18-19,26-27H2,1-2H3
InChIKeyYQZYXLATOARKFD-UHFFFAOYSA-N
MW516.73 g/mol
LogP9.48
Rot. Bonds14

About 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene

1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene (PubChem CID 59950332) has the molecular formula C37H40O2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
PubChem CID59950332
Molecular FormulaC37H40O2
Molecular Weight516.73 g/mol
Exact Mass516.30
IUPAC Name1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
SMILESCC=Cc1ccc(C=Cc2cc(OCCCc3ccccc3)c(CC)cc2OCCCc2ccccc2)cc1
InChIInChI=1S/C37H40O2/c1-3-13-30-20-22-33(23-21-30)24-25-35-29-36(38-26-11-18-31-14-7-5-8-15-31)34(4-2)28-37(35)39-27-12-19-32-16-9-6-10-17-32/h3,5-10,13-17,20-25,28-29H,4,11-12,18-19,26-27H2,1-2H3
InChIKeyYQZYXLATOARKFD-UHFFFAOYSA-N
XLogP9.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-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
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
[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-[4-[(E)-2-[dimethyl-[(E)-2-phenylethenyl]silyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-dimethyl-[(E)-2-phenylethenyl]silane
CID 100999682
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
1-ethyl-4-methyl-2-phenylmethoxy-5-[(Z)-prop-1-enyl]benzene
CID 143534725
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
5-methyl-2-(3-phenylpropoxy)benzaldehyde
CID 54794870
4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde
CID 102026642
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
CID 139200395
1-(3-methoxypropoxy)-2-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
CID 90350663

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
The IUPAC name of 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene (CID 59950332) is 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
The canonical SMILES for 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene is CC=Cc1ccc(C=Cc2cc(OCCCc3ccccc3)c(CC)cc2OCCCc2ccccc2)cc1.
What is the InChIKey of 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
The InChIKey is YQZYXLATOARKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O2/c1-3-13-30-20-22-33(23-21-30)24-25-35-29-36(38-26-11-18-31-14-7-5-8-15-31)34(4-2)28-37(35)39-27-12-19-32-16-9-6-10-17-32/h3,5-10,13-17,20-25,28-29H,4,11-12,18-19,26-27H2,1-2H3.
What are the key properties of 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene?
1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene has a molecular weight of 516.73 g/mol, XLogP of 9.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-bis(3-phenylpropoxy)-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene is sourced from PubChem (CID 59950332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).