(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate

C18H16O4 — CID 86758303

IUPAC(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
SMILESCOc1ccc(COC(=O)C=Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H16O4/c1-21-17-9-6-16(7-10-17)13-22-18(20)11-8-14-2-4-15(12-19)5-3-14/h2-12H,13H2,1H3
InChIKeyBXMVPQOPOTUTRZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.26
Rot. Bonds6

About (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate

(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate (PubChem CID 86758303) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
PubChem CID86758303
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
SMILESCOc1ccc(COC(=O)C=Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H16O4/c1-21-17-9-6-16(7-10-17)13-22-18(20)11-8-14-2-4-15(12-19)5-3-14/h2-12H,13H2,1H3
InChIKeyBXMVPQOPOTUTRZ-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.26
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

(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate (CID 86758303) is (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate is COc1ccc(COC(=O)C=Cc2ccc(C=O)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate?
The InChIKey is BXMVPQOPOTUTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-21-17-9-6-16(7-10-17)13-22-18(20)11-8-14-2-4-15(12-19)5-3-14/h2-12H,13H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate?
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate is sourced from PubChem (CID 86758303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).