(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid

C20H22O3 — CID 83951821

IUPAC(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C(=C/c2ccc(OC(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C20H22O3/c1-13(2)23-17-9-7-16(8-10-17)12-19(20(21)22)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3,(H,21,22)/b19-12-
InChIKeyUSDMRJACKIEIGR-UNOMPAQXSA-N
MW310.39 g/mol
LogP4.72
Rot. Bonds5

About (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid

(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 83951821) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID83951821
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C(=C/c2ccc(OC(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C20H22O3/c1-13(2)23-17-9-7-16(8-10-17)12-19(20(21)22)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3,(H,21,22)/b19-12-
InChIKeyUSDMRJACKIEIGR-UNOMPAQXSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83951937
(Z)-2-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950888
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
(Z)-2-(4-hydroxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83951842
(Z)-2-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83955074
(Z)-2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 83954190
(Z)-2-(4-methylphenyl)-3-(3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83952197
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83953026
(Z)-2-(2,5-dimethylphenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954371
(Z)-3-(4-chlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83954536
(Z)-2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enoic acid
CID 83955660
(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 112720533

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid (CID 83951821) is (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid is Cc1ccc(C)c(/C(=C/c2ccc(OC(C)C)cc2)C(=O)O)c1.
What is the InChIKey of (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is USDMRJACKIEIGR-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H22O3/c1-13(2)23-17-9-7-16(8-10-17)12-19(20(21)22)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3,(H,21,22)/b19-12-.
What are the key properties of (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid?
(Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 310.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83951821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).