sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

C18H17NaO6 — CID 173442694

IUPACsodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)ccc1O.[H-].[Na+]
InChIInChI=1S/C18H16O6.Na.H/c1-23-17-10-12(3-9-16(17)20)2-8-15(19)13-4-6-14(7-5-13)24-11-18(21)22;;/h2-10,20H,11H2,1H3,(H,21,22);;/q;+1;-1/b8-2+;;
InChIKeyWTMLZNFFKRYCJP-SZPWSVBHSA-N
MW352.32 g/mol
LogP-0.12
Rot. Bonds7

About sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 173442694) has the molecular formula C18H17NaO6 and a molecular weight of 352.32 g/mol. Its IUPAC name is sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Namesodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID173442694
Molecular FormulaC18H17NaO6
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Namesodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)ccc1O.[H-].[Na+]
InChIInChI=1S/C18H16O6.Na.H/c1-23-17-10-12(3-9-16(17)20)2-8-15(19)13-4-6-14(7-5-13)24-11-18(21)22;;/h2-10,20H,11H2,1H3,(H,21,22);;/q;+1;-1/b8-2+;;
InChIKeyWTMLZNFFKRYCJP-SZPWSVBHSA-N
XLogP-0.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 70588806
CID 70588806
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-1-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381962
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 6266711
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 54580826
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (CID 173442694) is sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is COc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)ccc1O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is WTMLZNFFKRYCJP-SZPWSVBHSA-N. The full InChI is InChI=1S/C18H16O6.Na.H/c1-23-17-10-12(3-9-16(17)20)2-8-15(19)13-4-6-14(7-5-13)24-11-18(21)22;;/h2-10,20H,11H2,1H3,(H,21,22);;/q;+1;-1/b8-2+;;.
What are the key properties of sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 352.32 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 173442694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).