(E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal

C27H26O4 — CID 89249884

IUPAC(E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal
SMILESCOc1cc(/C=C(/C)c2ccc(Oc3ccc(/C=C(\C)C=O)cc3)cc2)cc(OC)c1
InChIInChI=1S/C27H26O4/c1-19(18-28)13-21-5-9-24(10-6-21)31-25-11-7-23(8-12-25)20(2)14-22-15-26(29-3)17-27(16-22)30-4/h5-18H,1-4H3/b19-13+,20-14-
InChIKeyOTWIGGBKRFVBRY-JXTQQTEDSA-N
MW414.50 g/mol
LogP6.66
Rot. Bonds8

About (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal

(E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal (PubChem CID 89249884) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal
PubChem CID89249884
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name(E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal
SMILESCOc1cc(/C=C(/C)c2ccc(Oc3ccc(/C=C(\C)C=O)cc3)cc2)cc(OC)c1
InChIInChI=1S/C27H26O4/c1-19(18-28)13-21-5-9-24(10-6-21)31-25-11-7-23(8-12-25)20(2)14-22-15-26(29-3)17-27(16-22)30-4/h5-18H,1-4H3/b19-13+,20-14-
InChIKeyOTWIGGBKRFVBRY-JXTQQTEDSA-N
XLogP6.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal (CID 89249884) is (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal is COc1cc(/C=C(/C)c2ccc(Oc3ccc(/C=C(\C)C=O)cc3)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal?
The InChIKey is OTWIGGBKRFVBRY-JXTQQTEDSA-N. The full InChI is InChI=1S/C27H26O4/c1-19(18-28)13-21-5-9-24(10-6-21)31-25-11-7-23(8-12-25)20(2)14-22-15-26(29-3)17-27(16-22)30-4/h5-18H,1-4H3/b19-13+,20-14-.
What are the key properties of (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal?
(E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal has a molecular weight of 414.50 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[(Z)-1-(3,5-dimethoxyphenyl)prop-1-en-2-yl]phenoxy]phenyl]-2-methylprop-2-enal is sourced from PubChem (CID 89249884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).