(E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid

C20H15ClO4S — CID 67257167

IUPAC(E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCOc1cc(Cl)ccc1-c1csc(/C=C/C(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C20H15ClO4S/c1-25-17-10-13(21)4-7-15(17)16-11-26-18(8-9-19(23)24)20(16)12-2-5-14(22)6-3-12/h2-11,22H,1H3,(H,23,24)/b9-8+
InChIKeyBMTYEDKLODNYJH-CMDGGOBGSA-N
MW386.86 g/mol
LogP5.55
Rot. Bonds5

About (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 67257167) has the molecular formula C20H15ClO4S and a molecular weight of 386.86 g/mol. Its IUPAC name is (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID67257167
Molecular FormulaC20H15ClO4S
Molecular Weight386.86 g/mol
Exact Mass386.04
IUPAC Name(E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid
SMILESCOc1cc(Cl)ccc1-c1csc(/C=C/C(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C20H15ClO4S/c1-25-17-10-13(21)4-7-15(17)16-11-26-18(8-9-19(23)24)20(16)12-2-5-14(22)6-3-12/h2-11,22H,1H3,(H,23,24)/b9-8+
InChIKeyBMTYEDKLODNYJH-CMDGGOBGSA-N
XLogP5.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid
CID 53252468
4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]phenol
CID 67255854
3-(4-chloro-2-methoxyphenyl)-5-methyl-1H-pyrrole-2,4-diol
CID 91392778
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270
2,4-dichloro-1-(4-chloro-2-methoxyphenyl)benzene
CID 70266325
3-(4-chloro-2-methoxyphenyl)-5-methylphenol
CID 53219061
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950746
4-[4-(4-chloro-2-methoxyphenyl)thiophen-3-yl]benzonitrile
CID 67255311
1-(4-chloro-2-methoxyphenyl)-2,3,4,5,6-pentafluorobenzene
CID 118805876

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid (CID 67257167) is (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid is COc1cc(Cl)ccc1-c1csc(/C=C/C(=O)O)c1-c1ccc(O)cc1.
What is the InChIKey of (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BMTYEDKLODNYJH-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15ClO4S/c1-25-17-10-13(21)4-7-15(17)16-11-26-18(8-9-19(23)24)20(16)12-2-5-14(22)6-3-12/h2-11,22H,1H3,(H,23,24)/b9-8+.
What are the key properties of (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 386.86 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67257167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).