2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid

C20H21NO5 — CID 102534978

IUPAC2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCOc1cc(/C=C/C(=O)NCC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-2-25-18-12-15(9-11-19(22)21-13-20(23)24)8-10-17(18)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,21,22)(H,23,24)/b11-9+
InChIKeyXWRAUPHKBILMAQ-PKNBQFBNSA-N
MW355.39 g/mol
LogP2.88
Rot. Bonds9

About 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 102534978) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID102534978
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCOc1cc(/C=C/C(=O)NCC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-2-25-18-12-15(9-11-19(22)21-13-20(23)24)8-10-17(18)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,21,22)(H,23,24)/b11-9+
InChIKeyXWRAUPHKBILMAQ-PKNBQFBNSA-N
XLogP2.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
N-[3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enyl]acetamide
CID 169466602
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 3666645
N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 38203835
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
1-ethoxy-2-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
CID 90367929
3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 169454327
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid (CID 102534978) is 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid is CCOc1cc(/C=C/C(=O)NCC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is XWRAUPHKBILMAQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-25-18-12-15(9-11-19(22)21-13-20(23)24)8-10-17(18)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H,21,22)(H,23,24)/b11-9+.
What are the key properties of 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 102534978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).