(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal

C22H24O4 — CID 161195090

IUPAC(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1C.COc1ccc(/C=C/C=O)cc1C
InChIInChI=1S/2C11H12O2/c1-9-8-10(4-3-7-12)5-6-11(9)13-2;1-9-5-6-10(4-3-7-12)8-11(9)13-2/h2*3-8H,1-2H3/b2*4-3+
InChIKeyUUFSPOIYTTUFFY-XOMXBQTJSA-N
MW352.43 g/mol
LogP4.43
Rot. Bonds6

About (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal

(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal (PubChem CID 161195090) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
PubChem CID161195090
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1C.COc1ccc(/C=C/C=O)cc1C
InChIInChI=1S/2C11H12O2/c1-9-8-10(4-3-7-12)5-6-11(9)13-2;1-9-5-6-10(4-3-7-12)8-11(9)13-2/h2*3-8H,1-2H3/b2*4-3+
InChIKeyUUFSPOIYTTUFFY-XOMXBQTJSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.43
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

(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746
3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084
3-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
4-(4-methoxy-3-methylphenyl)-N-methylbut-3-en-1-amine
CID 170495663
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
CID 169455055

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal?
The IUPAC name of (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal (CID 161195090) is (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal is COc1cc(/C=C/C=O)ccc1C.COc1ccc(/C=C/C=O)cc1C.
What is the InChIKey of (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal?
The InChIKey is UUFSPOIYTTUFFY-XOMXBQTJSA-N. The full InChI is InChI=1S/2C11H12O2/c1-9-8-10(4-3-7-12)5-6-11(9)13-2;1-9-5-6-10(4-3-7-12)8-11(9)13-2/h2*3-8H,1-2H3/b2*4-3+.
What are the key properties of (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal?
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal has a molecular weight of 352.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal is sourced from PubChem (CID 161195090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).