methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate

C19H20O5 — CID 67136018

IUPACmethyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(O)c1C(=O)C=CC1C=CC=CC1C
InChIInChI=1S/C19H20O5/c1-13-6-3-4-7-14(13)10-11-16(21)19-15(20)8-5-9-17(19)24-12-18(22)23-2/h3-11,13-14,20H,12H2,1-2H3
InChIKeyKNEKFIHTOAJROI-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.06
Rot. Bonds6

About methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate

methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate (PubChem CID 67136018) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate
PubChem CID67136018
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namemethyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(O)c1C(=O)C=CC1C=CC=CC1C
InChIInChI=1S/C19H20O5/c1-13-6-3-4-7-14(13)10-11-16(21)19-15(20)8-5-9-17(19)24-12-18(22)23-2/h3-11,13-14,20H,12H2,1-2H3
InChIKeyKNEKFIHTOAJROI-UHFFFAOYSA-N
XLogP3.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate (CID 67136018) is methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate is COC(=O)COc1cccc(O)c1C(=O)C=CC1C=CC=CC1C.
What is the InChIKey of methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is KNEKFIHTOAJROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-13-6-3-4-7-14(13)10-11-16(21)19-15(20)8-5-9-17(19)24-12-18(22)23-2/h3-11,13-14,20H,12H2,1-2H3.
What are the key properties of methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate?
methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 328.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 67136018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).