2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

C20H20O7 — CID 146315478

IUPAC2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(C=CC(=O)c2cccc(OCC(=O)O)c2)c(OC)c(OC)c1
InChIInChI=1S/C20H20O7/c1-24-16-10-14(20(26-3)18(11-16)25-2)7-8-17(21)13-5-4-6-15(9-13)27-12-19(22)23/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyCTCVKBCYQORGMF-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.07
Rot. Bonds9

About 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 146315478) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID146315478
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(C=CC(=O)c2cccc(OCC(=O)O)c2)c(OC)c(OC)c1
InChIInChI=1S/C20H20O7/c1-24-16-10-14(20(26-3)18(11-16)25-2)7-8-17(21)13-5-4-6-15(9-13)27-12-19(22)23/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyCTCVKBCYQORGMF-UHFFFAOYSA-N
XLogP3.07
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
1,3-bis(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 54466705
2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9448861
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448850
(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 10316180
2-[3-[(Z)-C-methyl-N-[(3,4,5-trimethoxybenzoyl)amino]carbonimidoyl]phenoxy]acetic acid
CID 9231733
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (CID 146315478) is 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is COc1cc(C=CC(=O)c2cccc(OCC(=O)O)c2)c(OC)c(OC)c1.
What is the InChIKey of 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is CTCVKBCYQORGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7/c1-24-16-10-14(20(26-3)18(11-16)25-2)7-8-17(21)13-5-4-6-15(9-13)27-12-19(22)23/h4-11H,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 372.37 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 146315478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).