(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

C22H20O4S — CID 20986596

IUPAC(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1ccc(/C=C(\C(=O)O)c2cccs2)cc1OCc1ccccc1C
InChIInChI=1S/C22H20O4S/c1-15-6-3-4-7-17(15)14-26-20-13-16(9-10-19(20)25-2)12-18(22(23)24)21-8-5-11-27-21/h3-13H,14H2,1-2H3,(H,23,24)/b18-12-
InChIKeyQVQFYZQIOBWEIM-PDGQHHTCSA-N
MW380.47 g/mol
LogP5.27
Rot. Bonds7

About (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid

(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20986596) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20986596
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1ccc(/C=C(\C(=O)O)c2cccs2)cc1OCc1ccccc1C
InChIInChI=1S/C22H20O4S/c1-15-6-3-4-7-17(15)14-26-20-13-16(9-10-19(20)25-2)12-18(22(23)24)21-8-5-11-27-21/h3-13H,14H2,1-2H3,(H,23,24)/b18-12-
InChIKeyQVQFYZQIOBWEIM-PDGQHHTCSA-N
XLogP5.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20989344
(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20990756
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544620
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544700
(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20992525
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
N-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382744
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20986596) is (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is COc1ccc(/C=C(\C(=O)O)c2cccs2)cc1OCc1ccccc1C.
What is the InChIKey of (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is QVQFYZQIOBWEIM-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20O4S/c1-15-6-3-4-7-17(15)14-26-20-13-16(9-10-19(20)25-2)12-18(22(23)24)21-8-5-11-27-21/h3-13H,14H2,1-2H3,(H,23,24)/b18-12-.
What are the key properties of (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 380.47 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20986596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).