(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid

C11H13NO3 — CID 82152615

IUPAC(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C\C(=O)O)cc1N
InChIInChI=1S/C11H13NO3/c1-2-15-10-5-3-8(7-9(10)12)4-6-11(13)14/h3-7H,2,12H2,1H3,(H,13,14)/b6-4-
InChIKeySJCMGVDGKIVIPG-XQRVVYSFSA-N
MW207.23 g/mol
LogP1.77
Rot. Bonds4

About (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid

(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid (PubChem CID 82152615) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
PubChem CID82152615
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(/C=C\C(=O)O)cc1N
InChIInChI=1S/C11H13NO3/c1-2-15-10-5-3-8(7-9(10)12)4-6-11(13)14/h3-7H,2,12H2,1H3,(H,13,14)/b6-4-
InChIKeySJCMGVDGKIVIPG-XQRVVYSFSA-N
XLogP1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(Z)-3-(3-amino-4-ethoxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 82153763
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 60872249

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid (CID 82152615) is (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid is CCOc1ccc(/C=C\C(=O)O)cc1N.
What is the InChIKey of (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is SJCMGVDGKIVIPG-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-10-5-3-8(7-9(10)12)4-6-11(13)14/h3-7H,2,12H2,1H3,(H,13,14)/b6-4-.
What are the key properties of (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid?
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 82152615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).