(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

C20H15ClO3S — CID 20985018

IUPAC(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCc1cc(Oc2ccc(/C=C(\C(=O)O)c3cccs3)cc2)ccc1Cl
InChIInChI=1S/C20H15ClO3S/c1-13-11-16(8-9-18(13)21)24-15-6-4-14(5-7-15)12-17(20(22)23)19-3-2-10-25-19/h2-12H,1H3,(H,22,23)/b17-12-
InChIKeyWFAZUUUFTHGWIV-ATVHPVEESA-N
MW370.86 g/mol
LogP6.13
Rot. Bonds5

About (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20985018) has the molecular formula C20H15ClO3S and a molecular weight of 370.86 g/mol. Its IUPAC name is (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20985018
Molecular FormulaC20H15ClO3S
Molecular Weight370.86 g/mol
Exact Mass370.04
IUPAC Name(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCc1cc(Oc2ccc(/C=C(\C(=O)O)c3cccs3)cc2)ccc1Cl
InChIInChI=1S/C20H15ClO3S/c1-13-11-16(8-9-18(13)21)24-15-6-4-14(5-7-15)12-17(20(22)23)19-3-2-10-25-19/h2-12H,1H3,(H,22,23)/b17-12-
InChIKeyWFAZUUUFTHGWIV-ATVHPVEESA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20992525
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
(2-methyl-4-phenoxyphenyl)-thiophen-2-ylmethanone
CID 82051105
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
4-(4-chloro-3-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 62028894
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
(E)-3-(3-methylthiophen-2-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343993
1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
CID 141329084

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20985018) is (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is Cc1cc(Oc2ccc(/C=C(\C(=O)O)c3cccs3)cc2)ccc1Cl.
What is the InChIKey of (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is WFAZUUUFTHGWIV-ATVHPVEESA-N. The full InChI is InChI=1S/C20H15ClO3S/c1-13-11-16(8-9-18(13)21)24-15-6-4-14(5-7-15)12-17(20(22)23)19-3-2-10-25-19/h2-12H,1H3,(H,22,23)/b17-12-.
What are the key properties of (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 370.86 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20985018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).