2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid

C20H24N2O4 — CID 71213055

IUPAC2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc(Oc2cccc(/C(=C/NC)CN)c2)c1
InChIInChI=1S/C20H24N2O4/c1-3-25-18-7-14(9-20(23)24)8-19(11-18)26-17-6-4-5-15(10-17)16(12-21)13-22-2/h4-8,10-11,13,22H,3,9,12,21H2,1-2H3,(H,23,24)/b16-13+
InChIKeyHCONUFUZBNIZAC-DTQAZKPQSA-N
MW356.42 g/mol
LogP3.02
Rot. Bonds9

About 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid

2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid (PubChem CID 71213055) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid
PubChem CID71213055
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc(Oc2cccc(/C(=C/NC)CN)c2)c1
InChIInChI=1S/C20H24N2O4/c1-3-25-18-7-14(9-20(23)24)8-19(11-18)26-17-6-4-5-15(10-17)16(12-21)13-22-2/h4-8,10-11,13,22H,3,9,12,21H2,1-2H3,(H,23,24)/b16-13+
InChIKeyHCONUFUZBNIZAC-DTQAZKPQSA-N
XLogP3.02
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-ethoxy-5-[3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820537
2-[3-ethoxy-5-[3-[2-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820289
2-[3-(cyclopropylmethoxy)-5-[3-(4-ethoxyphenyl)phenoxy]phenyl]acetic acid
CID 59820336
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid
CID 90709110
2-(3-ethoxyphenyl)-2-oxoacetaldehyde
CID 19004915
2-[3-[3-(aminomethyl)-5-fluorophenoxy]phenyl]acetic acid
CID 140512656
methyl 3-ethoxybenzoate
CID 3267781
3-(3-ethoxyphenyl)-3-oxopropanal
CID 55266464
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid (CID 71213055) is 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid is CCOc1cc(CC(=O)O)cc(Oc2cccc(/C(=C/NC)CN)c2)c1.
What is the InChIKey of 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid?
The InChIKey is HCONUFUZBNIZAC-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-25-18-7-14(9-20(23)24)8-19(11-18)26-17-6-4-5-15(10-17)16(12-21)13-22-2/h4-8,10-11,13,22H,3,9,12,21H2,1-2H3,(H,23,24)/b16-13+.
What are the key properties of 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid?
2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]phenoxy]-5-ethoxyphenyl]acetic acid is sourced from PubChem (CID 71213055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).