2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid

C19H22O7 — CID 155283254

IUPAC2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OCC(C)(COC(=O)/C=C/c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C19H22O7/c1-13(2)17(21)26-12-19(3,18(22)23)11-25-16(20)10-7-14-5-8-15(24-4)9-6-14/h5-10H,1,11-12H2,2-4H3,(H,22,23)/b10-7+
InChIKeyCSKVXACSFNHVRH-JXMROGBWSA-N
MW362.38 g/mol
LogP2.46
Rot. Bonds9

About 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 155283254) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid
PubChem CID155283254
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OCC(C)(COC(=O)/C=C/c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C19H22O7/c1-13(2)17(21)26-12-19(3,18(22)23)11-25-16(20)10-7-14-5-8-15(24-4)9-6-14/h5-10H,1,11-12H2,2-4H3,(H,22,23)/b10-7+
InChIKeyCSKVXACSFNHVRH-JXMROGBWSA-N
XLogP2.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.46
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

6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 137481787
2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 156628348
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
[4-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
CID 20728904

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid (CID 155283254) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)OCC(C)(COC(=O)/C=C/c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid?
The InChIKey is CSKVXACSFNHVRH-JXMROGBWSA-N. The full InChI is InChI=1S/C19H22O7/c1-13(2)17(21)26-12-19(3,18(22)23)11-25-16(20)10-7-14-5-8-15(24-4)9-6-14/h5-10H,1,11-12H2,2-4H3,(H,22,23)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 362.38 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid is sourced from PubChem (CID 155283254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).