2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid

C17H16O5 — CID 139651308

IUPAC2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid
SMILESCOc1cc(OC)cc(OC(=Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H16O5/c1-20-13-9-14(21-2)11-15(10-13)22-16(17(18)19)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)
InChIKeyPDOZTUOMUIGMGJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.21
Rot. Bonds6

About 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid

2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid (PubChem CID 139651308) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid
PubChem CID139651308
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid
SMILESCOc1cc(OC)cc(OC(=Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H16O5/c1-20-13-9-14(21-2)11-15(10-13)22-16(17(18)19)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)
InChIKeyPDOZTUOMUIGMGJ-UHFFFAOYSA-N
XLogP3.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 139651224
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
CID 139651173
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
(3,5-dimethoxyphenyl) N-phenylcarbamate
CID 23281948
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;2-methoxy-3-phenylprop-2-enoic acid
CID 158503337
2-phenoxy-3-phenylprop-2-enamide
CID 70366581
(Z)-2-methoxy-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 56968197
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
4-O-(3-hydroxy-5-methoxyphenyl) 1-O-phenyl (E)-but-2-enedioate
CID 130411741
2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 139651437

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid (CID 139651308) is 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid is COc1cc(OC)cc(OC(=Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid?
The InChIKey is PDOZTUOMUIGMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-13-9-14(21-2)11-15(10-13)22-16(17(18)19)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19).
What are the key properties of 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid?
2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 139651308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).