(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid

C20H23NO4 — CID 69017206

IUPAC(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\OC)C(=O)O)ccc1-c1cccc(N)c1
InChIInChI=1S/C20H23NO4/c1-3-4-10-25-18-11-14(12-19(24-2)20(22)23)8-9-17(18)15-6-5-7-16(21)13-15/h5-9,11-13H,3-4,10,21H2,1-2H3,(H,22,23)/b19-12-
InChIKeyJRKAGTJMIQYDRG-UNOMPAQXSA-N
MW341.41 g/mol
LogP4.19
Rot. Bonds8

About (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid

(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid (PubChem CID 69017206) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
PubChem CID69017206
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\OC)C(=O)O)ccc1-c1cccc(N)c1
InChIInChI=1S/C20H23NO4/c1-3-4-10-25-18-11-14(12-19(24-2)20(22)23)8-9-17(18)15-6-5-7-16(21)13-15/h5-9,11-13H,3-4,10,21H2,1-2H3,(H,22,23)/b19-12-
InChIKeyJRKAGTJMIQYDRG-UNOMPAQXSA-N
XLogP4.19
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
CID 71267655
3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
CID 68720578
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid
CID 67273197
(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68965764
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
CID 59574924
3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 69112685
methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
CID 86626090
(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68961361
(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
CID 25164656

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid (CID 69017206) is (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid is CCCCOc1cc(/C=C(\OC)C(=O)O)ccc1-c1cccc(N)c1.
What is the InChIKey of (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid?
The InChIKey is JRKAGTJMIQYDRG-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-4-10-25-18-11-14(12-19(24-2)20(22)23)8-9-17(18)15-6-5-7-16(21)13-15/h5-9,11-13H,3-4,10,21H2,1-2H3,(H,22,23)/b19-12-.
What are the key properties of (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid?
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 69017206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).