2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid

C23H25NO6 — CID 70347362

IUPAC2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
SMILESCCOC(=O)/C=C/c1ccc(CC(=O)N(CC(=O)O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H25NO6/c1-3-30-23(28)13-10-17-4-6-18(7-5-17)14-21(25)24(16-22(26)27)15-19-8-11-20(29-2)12-9-19/h4-13H,3,14-16H2,1-2H3,(H,26,27)/b13-10+
InChIKeyKDRFXVLRIYTLNR-JLHYYAGUSA-N
MW411.45 g/mol
LogP2.93
Rot. Bonds10

About 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid

2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 70347362) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
PubChem CID70347362
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
SMILESCCOC(=O)/C=C/c1ccc(CC(=O)N(CC(=O)O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H25NO6/c1-3-30-23(28)13-10-17-4-6-18(7-5-17)14-21(25)24(16-22(26)27)15-19-8-11-20(29-2)12-9-19/h4-13H,3,14-16H2,1-2H3,(H,26,27)/b13-10+
InChIKeyKDRFXVLRIYTLNR-JLHYYAGUSA-N
XLogP2.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid with MolForge

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
2-[[2-(4-methoxyphenyl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 62032808
2-[(4-methoxyphenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
CID 110165717
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
2-[benzyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]acetic acid
CID 119196911
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid (CID 70347362) is 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid is CCOC(=O)/C=C/c1ccc(CC(=O)N(CC(=O)O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is KDRFXVLRIYTLNR-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H25NO6/c1-3-30-23(28)13-10-17-4-6-18(7-5-17)14-21(25)24(16-22(26)27)15-19-8-11-20(29-2)12-9-19/h4-13H,3,14-16H2,1-2H3,(H,26,27)/b13-10+.
What are the key properties of 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid?
2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 411.45 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 70347362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).