4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde

C18H16O5 — CID 90788180

IUPAC4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
SMILESCOc1c(C=O)cc(C)c(O)c1C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C18H16O5/c1-11-9-13(10-19)18(23-2)16(17(11)22)15(21)8-5-12-3-6-14(20)7-4-12/h3-10,20,22H,1-2H3
InChIKeyXLTLBIOHFRTRDB-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.12
Rot. Bonds5

About 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde

4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde (PubChem CID 90788180) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
PubChem CID90788180
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
SMILESCOc1c(C=O)cc(C)c(O)c1C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C18H16O5/c1-11-9-13(10-19)18(23-2)16(17(11)22)15(21)8-5-12-3-6-14(20)7-4-12/h3-10,20,22H,1-2H3
InChIKeyXLTLBIOHFRTRDB-UHFFFAOYSA-N
XLogP3.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079702
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-1-(4-hydroxy-6-methoxy-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23251200
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018344
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
1-(4-hydroxy-6-methoxy-1-benzofuran-7-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74033529
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079748
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde?
The IUPAC name of 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde (CID 90788180) is 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde.
What is the SMILES notation for 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde?
The canonical SMILES for 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde is COc1c(C=O)cc(C)c(O)c1C(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde?
The InChIKey is XLTLBIOHFRTRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-11-9-13(10-19)18(23-2)16(17(11)22)15(21)8-5-12-3-6-14(20)7-4-12/h3-10,20,22H,1-2H3.
What are the key properties of 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde?
4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde has a molecular weight of 312.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde is sourced from PubChem (CID 90788180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).