[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C29H28O4 — CID 67641259

IUPAC[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESC/C=C/c1ccc(-c2ccc(/C=C/COC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C29H28O4/c1-4-6-22-8-14-25(15-9-22)26-16-10-23(11-17-26)7-5-20-33-29(30)19-13-24-12-18-27(31-2)28(21-24)32-3/h4-19,21H,20H2,1-3H3/b6-4+,7-5+,19-13+
InChIKeyBIQISGAKVNTSAF-LPKSLABBSA-N
MW440.54 g/mol
LogP6.67
Rot. Bonds9

About [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 67641259) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID67641259
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESC/C=C/c1ccc(-c2ccc(/C=C/COC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C29H28O4/c1-4-6-22-8-14-25(15-9-22)26-16-10-23(11-17-26)7-5-20-33-29(30)19-13-24-12-18-27(31-2)28(21-24)32-3/h4-19,21H,20H2,1-3H3/b6-4+,7-5+,19-13+
InChIKeyBIQISGAKVNTSAF-LPKSLABBSA-N
XLogP6.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 153435564
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155512360
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
[(E)-3-phenylprop-2-enyl] (E)-3-[3,4-di(propanoyloxy)phenyl]prop-2-enoate
CID 56847084
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 67641259) is [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is C/C=C/c1ccc(-c2ccc(/C=C/COC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1.
What is the InChIKey of [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BIQISGAKVNTSAF-LPKSLABBSA-N. The full InChI is InChI=1S/C29H28O4/c1-4-6-22-8-14-25(15-9-22)26-16-10-23(11-17-26)7-5-20-33-29(30)19-13-24-12-18-27(31-2)28(21-24)32-3/h4-19,21H,20H2,1-3H3/b6-4+,7-5+,19-13+.
What are the key properties of [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 67641259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).