[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal

C29H28O5 — CID 144736942

IUPAC[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2OC/C=C/C)cc1.C=CC=O
InChIInChI=1S/C26H24O4.C3H4O/c1-4-6-17-29-25-18-21(19-7-12-22(28-3)13-8-19)11-16-24(25)20-9-14-23(15-10-20)30-26(27)5-2;1-2-3-4/h4-16,18H,2,17H2,1,3H3;2-3H,1H2/b6-4+;
InChIKeyJUCLYTMPUGYZDX-CVDVRWGVSA-N
MW456.54 g/mol
LogP6.45
Rot. Bonds9

About [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal

[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal (PubChem CID 144736942) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal.

Molecular Properties

Compound Name[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
PubChem CID144736942
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2OC/C=C/C)cc1.C=CC=O
InChIInChI=1S/C26H24O4.C3H4O/c1-4-6-17-29-25-18-21(19-7-12-22(28-3)13-8-19)11-16-24(25)20-9-14-23(15-10-20)30-26(27)5-2;1-2-3-4/h4-16,18H,2,17H2,1,3H3;2-3H,1H2/b6-4+;
InChIKeyJUCLYTMPUGYZDX-CVDVRWGVSA-N
XLogP6.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[3-methoxy-4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144772034
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-4-methylphenyl] prop-2-enoate;methanol;prop-2-enal
CID 144772103
[4-[5-methoxy-4-(4-methoxyphenyl)-2-(2-methylprop-1-enoxy)phenyl]phenyl] prop-2-enoate;propanal;prop-2-enal
CID 144736972
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate
CID 177384109
[2-(4-methoxyphenyl)-5-(4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 134244888
[3-methoxy-4-[6-[2-(4-methoxy-3-prop-2-enoyloxyphenoxy)ethoxy]naphthalen-2-yl]phenyl] prop-2-enoate
CID 144761458
1,4-bis[(E)-but-2-enoxy]-2,5-bis[4-(methoxymethoxy)phenyl]benzene
CID 118907614

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
The IUPAC name of [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal (CID 144736942) is [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal.
What is the SMILES notation for [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
The canonical SMILES for [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal is C=CC(=O)Oc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2OC/C=C/C)cc1.C=CC=O.
What is the InChIKey of [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
The InChIKey is JUCLYTMPUGYZDX-CVDVRWGVSA-N. The full InChI is InChI=1S/C26H24O4.C3H4O/c1-4-6-17-29-25-18-21(19-7-12-22(28-3)13-8-19)11-16-24(25)20-9-14-23(15-10-20)30-26(27)5-2;1-2-3-4/h4-16,18H,2,17H2,1,3H3;2-3H,1H2/b6-4+;.
What are the key properties of [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal?
[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal has a molecular weight of 456.54 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal is sourced from PubChem (CID 144736942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).