3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid

C14H17NO7 — CID 70363535

IUPAC3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid
SMILESCC(=O)O.COc1cc(C(=CC(=O)O)NC(C)=O)ccc1O
InChIInChI=1S/C12H13NO5.C2H4O2/c1-7(14)13-9(6-12(16)17)8-3-4-10(15)11(5-8)18-2;1-2(3)4/h3-6,15H,1-2H3,(H,13,14)(H,16,17);1H3,(H,3,4)
InChIKeyGDGBPQWINBCPAV-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.05
Rot. Bonds4

About 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid

3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid (PubChem CID 70363535) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid.

Molecular Properties

Compound Name3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid
PubChem CID70363535
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid
SMILESCC(=O)O.COc1cc(C(=CC(=O)O)NC(C)=O)ccc1O
InChIInChI=1S/C12H13NO5.C2H4O2/c1-7(14)13-9(6-12(16)17)8-3-4-10(15)11(5-8)18-2;1-2(3)4/h3-6,15H,1-2H3,(H,13,14)(H,16,17);1H3,(H,3,4)
InChIKeyGDGBPQWINBCPAV-UHFFFAOYSA-N
XLogP1.05
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
(4-hydroxy-3-methoxybenzoyl)carbamic acid
CID 140993168
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
acetic acid;2-methoxybenzene-1,4-diol
CID 70568459
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 141381196

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid?
The IUPAC name of 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid (CID 70363535) is 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid.
What is the SMILES notation for 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid?
The canonical SMILES for 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid is CC(=O)O.COc1cc(C(=CC(=O)O)NC(C)=O)ccc1O.
What is the InChIKey of 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid?
The InChIKey is GDGBPQWINBCPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5.C2H4O2/c1-7(14)13-9(6-12(16)17)8-3-4-10(15)11(5-8)18-2;1-2(3)4/h3-6,15H,1-2H3,(H,13,14)(H,16,17);1H3,(H,3,4).
What are the key properties of 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid?
3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid has a molecular weight of 311.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid is sourced from PubChem (CID 70363535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).