2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid

C25H25NO10 — CID 67668277

IUPAC2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid
SMILESC=CCOc1ccc(OCCN)cc1C(=O)/C=C/c1ccc(OCC(=O)O)c(C(=O)OCC(=O)O)c1
InChIInChI=1S/C25H25NO10/c1-2-10-34-21-8-5-17(33-11-9-26)13-18(21)20(27)6-3-16-4-7-22(35-14-23(28)29)19(12-16)25(32)36-15-24(30)31/h2-8,12-13H,1,9-11,14-15,26H2,(H,28,29)(H,30,31)/b6-3+
InChIKeyGKWXVFBHUGJBGG-ZZXKWVIFSA-N
MW499.47 g/mol
LogP2.19
Rot. Bonds15

About 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid

2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid (PubChem CID 67668277) has the molecular formula C25H25NO10 and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid
PubChem CID67668277
Molecular FormulaC25H25NO10
Molecular Weight499.47 g/mol
Exact Mass499.15
IUPAC Name2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid
SMILESC=CCOc1ccc(OCCN)cc1C(=O)/C=C/c1ccc(OCC(=O)O)c(C(=O)OCC(=O)O)c1
InChIInChI=1S/C25H25NO10/c1-2-10-34-21-8-5-17(33-11-9-26)13-18(21)20(27)6-3-16-4-7-22(35-14-23(28)29)19(12-16)25(32)36-15-24(30)31/h2-8,12-13H,1,9-11,14-15,26H2,(H,28,29)(H,30,31)/b6-3+
InChIKeyGKWXVFBHUGJBGG-ZZXKWVIFSA-N
XLogP2.19
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10141189
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
methyl 5-[2-(2-methylpropoxycarbonylamino)ethoxy]-2-prop-2-enoxybenzoate
CID 70074586
1-(2,4-difluorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849641
(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one
CID 126635887
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
2-[5-methoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871314
2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871316
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 89362807

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid (CID 67668277) is 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid is C=CCOc1ccc(OCCN)cc1C(=O)/C=C/c1ccc(OCC(=O)O)c(C(=O)OCC(=O)O)c1.
What is the InChIKey of 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid?
The InChIKey is GKWXVFBHUGJBGG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H25NO10/c1-2-10-34-21-8-5-17(33-11-9-26)13-18(21)20(27)6-3-16-4-7-22(35-14-23(28)29)19(12-16)25(32)36-15-24(30)31/h2-8,12-13H,1,9-11,14-15,26H2,(H,28,29)(H,30,31)/b6-3+.
What are the key properties of 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid?
2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid has a molecular weight of 499.47 g/mol, XLogP of 2.19, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[5-(2-aminoethoxy)-2-prop-2-enoxyphenyl]-3-oxoprop-1-enyl]-2-(carboxymethoxycarbonyl)phenoxy]acetic acid is sourced from PubChem (CID 67668277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).