(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal

C18H18O4 — CID 11781494

IUPAC(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C18H18O4/c1-20-16-11-15(9-6-10-19)12-17(21-2)18(16)22-13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b9-6+
InChIKeyJZEMVIIHYVFXDH-RMKNXTFCSA-N
MW298.34 g/mol
LogP3.49
Rot. Bonds7

About (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal

(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal (PubChem CID 11781494) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
PubChem CID11781494
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C18H18O4/c1-20-16-11-15(9-6-10-19)12-17(21-2)18(16)22-13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b9-6+
InChIKeyJZEMVIIHYVFXDH-RMKNXTFCSA-N
XLogP3.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.49
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'}

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Related Compounds

3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione
CID 162372493
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
5-[(E)-2-(4-ethoxy-3-phenylmethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 166666310

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal (CID 11781494) is (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal is COc1cc(/C=C/C=O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal?
The InChIKey is JZEMVIIHYVFXDH-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18O4/c1-20-16-11-15(9-6-10-19)12-17(21-2)18(16)22-13-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal?
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal has a molecular weight of 298.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal is sourced from PubChem (CID 11781494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).