(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid

C14H17NO5 — CID 164520806

IUPAC(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
SMILESCCN(C)C(=O)Oc1ccc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C14H17NO5/c1-4-15(2)14(18)20-11-7-5-10(6-8-13(16)17)9-12(11)19-3/h5-9H,4H2,1-3H3,(H,16,17)/b8-6+
InChIKeyMUNLMFJJVVAKLG-SOFGYWHQSA-N
MW279.29 g/mol
LogP2.24
Rot. Bonds5

About (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 164520806) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
PubChem CID164520806
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
SMILESCCN(C)C(=O)Oc1ccc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C14H17NO5/c1-4-15(2)14(18)20-11-7-5-10(6-8-13(16)17)9-12(11)19-3/h5-9H,4H2,1-3H3,(H,16,17)/b8-6+
InChIKeyMUNLMFJJVVAKLG-SOFGYWHQSA-N
XLogP2.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
CID 162667053
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid (CID 164520806) is (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid is CCN(C)C(=O)Oc1ccc(/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is MUNLMFJJVVAKLG-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-15(2)14(18)20-11-7-5-10(6-8-13(16)17)9-12(11)19-3/h5-9H,4H2,1-3H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 164520806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).