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

C21H25NO3 — CID 54230127

IUPAC2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1ccc(C=C(C(=O)O)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-4-5-14-25-19-12-6-16(7-13-19)15-20(21(23)24)17-8-10-18(22)11-9-17/h6-13,15H,2-5,14,22H2,1H3,(H,23,24)
InChIKeyQIQUPQAHSIUNHC-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.85
Rot. Bonds9

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

2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid (PubChem CID 54230127) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
PubChem CID54230127
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1ccc(C=C(C(=O)O)c2ccc(N)cc2)cc1
InChIInChI=1S/C21H25NO3/c1-2-3-4-5-14-25-19-12-6-16(7-13-19)15-20(21(23)24)17-8-10-18(22)11-9-17/h6-13,15H,2-5,14,22H2,1H3,(H,23,24)
InChIKeyQIQUPQAHSIUNHC-UHFFFAOYSA-N
XLogP4.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propoxyphenyl)prop-2-enoic acid
CID 54537556
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
(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
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-3-(4-propoxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoic acid
CID 83951899

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid (CID 54230127) is 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid is CCCCCCOc1ccc(C=C(C(=O)O)c2ccc(N)cc2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid?
The InChIKey is QIQUPQAHSIUNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-3-4-5-14-25-19-12-6-16(7-13-19)15-20(21(23)24)17-8-10-18(22)11-9-17/h6-13,15H,2-5,14,22H2,1H3,(H,23,24).
What are the key properties of 2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid?
2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.85, 9 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-hexoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54230127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).