2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid

C19H20O7 — CID 67135914

IUPAC2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(O)c1C(=O)C=CC1C=CC(OCCO)=CC1
InChIInChI=1S/C19H20O7/c20-10-11-25-14-7-4-13(5-8-14)6-9-16(22)19-15(21)2-1-3-17(19)26-12-18(23)24/h1-4,6-9,13,20-21H,5,10-12H2,(H,23,24)
InChIKeyCAGBRVWNSIQLGF-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.06
Rot. Bonds9

About 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid

2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid (PubChem CID 67135914) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid
PubChem CID67135914
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(O)c1C(=O)C=CC1C=CC(OCCO)=CC1
InChIInChI=1S/C19H20O7/c20-10-11-25-14-7-4-13(5-8-14)6-9-16(22)19-15(21)2-1-3-17(19)26-12-18(23)24/h1-4,6-9,13,20-21H,5,10-12H2,(H,23,24)
InChIKeyCAGBRVWNSIQLGF-UHFFFAOYSA-N
XLogP2.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid with MolForge

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Related Compounds

methyl 2-[3-hydroxy-2-[3-(6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoyl]phenoxy]acetate
CID 67136018
2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
2-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]oxyethanol
CID 173470509
CID 131854846
CID 131854846
2-hydroxy-6-(2-methoxy-2-oxoethoxy)benzoic acid
CID 21250849
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-(2-naphthalen-2-ylphenoxy)acetic acid
CID 139923485
methyl 2-(2-benzoyl-3-hydroxyphenoxy)acetate
CID 10827050
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218
(E)-1-[2-hydroxy-6-(3-methylbut-2-enoxy)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 90681068
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid (CID 67135914) is 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid is O=C(O)COc1cccc(O)c1C(=O)C=CC1C=CC(OCCO)=CC1.
What is the InChIKey of 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is CAGBRVWNSIQLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c20-10-11-25-14-7-4-13(5-8-14)6-9-16(22)19-15(21)2-1-3-17(19)26-12-18(23)24/h1-4,6-9,13,20-21H,5,10-12H2,(H,23,24).
What are the key properties of 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid?
2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 360.36 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-[3-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 67135914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).