2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

C19H20O6 — CID 139651180

IUPAC2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=C(Oc2ccc(C)cc2)C(=O)O)c(OC)c1OC
InChIInChI=1S/C19H20O6/c1-12-5-8-14(9-6-12)25-16(19(20)21)11-13-7-10-15(22-2)18(24-4)17(13)23-3/h5-11H,1-4H3,(H,20,21)
InChIKeyZNGNPRVMRGLRGI-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.53
Rot. Bonds7

About 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 139651180) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
PubChem CID139651180
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=C(Oc2ccc(C)cc2)C(=O)O)c(OC)c1OC
InChIInChI=1S/C19H20O6/c1-12-5-8-14(9-6-12)25-16(19(20)21)11-13-7-10-15(22-2)18(24-4)17(13)23-3/h5-11H,1-4H3,(H,20,21)
InChIKeyZNGNPRVMRGLRGI-UHFFFAOYSA-N
XLogP3.53
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184
3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
CID 139651173
(E)-N-[1-(4-methylphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 46772437
(E)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 94019784
2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651340
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 139651437
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 70015573
2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid
CID 139651443
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid (CID 139651180) is 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid is COc1ccc(C=C(Oc2ccc(C)cc2)C(=O)O)c(OC)c1OC.
What is the InChIKey of 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is ZNGNPRVMRGLRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-12-5-8-14(9-6-12)25-16(19(20)21)11-13-7-10-15(22-2)18(24-4)17(13)23-3/h5-11H,1-4H3,(H,20,21).
What are the key properties of 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid?
2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 344.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139651180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).