2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid

C18H19NO3 — CID 54537556

IUPAC2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C=C(C(=O)O)c2ccc(N)cc2)cc1
InChIInChI=1S/C18H19NO3/c1-2-11-22-16-9-3-13(4-10-16)12-17(18(20)21)14-5-7-15(19)8-6-14/h3-10,12H,2,11,19H2,1H3,(H,20,21)
InChIKeyZAWFRGTYDRQTKP-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.68
Rot. Bonds6

About 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid

2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid (PubChem CID 54537556) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
PubChem CID54537556
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C=C(C(=O)O)c2ccc(N)cc2)cc1
InChIInChI=1S/C18H19NO3/c1-2-11-22-16-9-3-13(4-10-16)12-17(18(20)21)14-5-7-15(19)8-6-14/h3-10,12H,2,11,19H2,1H3,(H,20,21)
InChIKeyZAWFRGTYDRQTKP-UHFFFAOYSA-N
XLogP3.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.68
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 54230127
(Z)-3-(4-propoxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoic acid
CID 83951899
(E)-2-[4-(3-hydroxypropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 118274610
(E)-3-(4-ethoxyphenyl)-2-[4-(3-prop-2-enoyloxypropoxy)phenyl]prop-2-enoic acid
CID 118274623
(Z)-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83950433
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581
2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54436128
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
4-(4-aminophenyl)-5-(4-ethoxyphenyl)pent-4-enoic acid
CID 70626719
2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54411996
(Z)-2-(4-hydroxyphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 83953773

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid (CID 54537556) is 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid is CCCOc1ccc(C=C(C(=O)O)c2ccc(N)cc2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The InChIKey is ZAWFRGTYDRQTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-11-22-16-9-3-13(4-10-16)12-17(18(20)21)14-5-7-15(19)8-6-14/h3-10,12H,2,11,19H2,1H3,(H,20,21).
What are the key properties of 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54537556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).