(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid

C20H22O5 — CID 83951529

IUPAC(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\C(=O)O)c2ccc(O)cc2)ccc1OC
InChIInChI=1S/C20H22O5/c1-3-4-11-25-19-13-14(5-10-18(19)24-2)12-17(20(22)23)15-6-8-16(21)9-7-15/h5-10,12-13,21H,3-4,11H2,1-2H3,(H,22,23)/b17-12-
InChIKeyACBJLNHFVNOCIJ-ATVHPVEESA-N
MW342.39 g/mol
LogP4.20
Rot. Bonds8

About (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid

(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 83951529) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID83951529
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\C(=O)O)c2ccc(O)cc2)ccc1OC
InChIInChI=1S/C20H22O5/c1-3-4-11-25-19-13-14(5-10-18(19)24-2)12-17(20(22)23)15-6-8-16(21)9-7-15/h5-10,12-13,21H,3-4,11H2,1-2H3,(H,22,23)/b17-12-
InChIKeyACBJLNHFVNOCIJ-ATVHPVEESA-N
XLogP4.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-hydroxyphenyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 83953947
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581
(Z)-3-(4-butoxy-3-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 22680887
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 3498269
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
(Z)-2-(4-ethylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83953907
3-butoxy-4-methoxybenzoyl chloride
CID 15733507

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid (CID 83951529) is (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid is CCCCOc1cc(/C=C(\C(=O)O)c2ccc(O)cc2)ccc1OC.
What is the InChIKey of (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is ACBJLNHFVNOCIJ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H22O5/c1-3-4-11-25-19-13-14(5-10-18(19)24-2)12-17(20(22)23)15-6-8-16(21)9-7-15/h5-10,12-13,21H,3-4,11H2,1-2H3,(H,22,23)/b17-12-.
What are the key properties of (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83951529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).