(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

C21H17ClO3S — CID 20987899

IUPAC(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1OCCc1ccccc1)c1cccs1
InChIInChI=1S/C21H17ClO3S/c22-17-8-9-19(25-11-10-15-5-2-1-3-6-15)16(13-17)14-18(21(23)24)20-7-4-12-26-20/h1-9,12-14H,10-11H2,(H,23,24)/b18-14-
InChIKeyHUTSRRGASRPYGP-JXAWBTAJSA-N
MW384.88 g/mol
LogP5.65
Rot. Bonds7

About (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid

(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20987899) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20987899
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)ccc1OCCc1ccccc1)c1cccs1
InChIInChI=1S/C21H17ClO3S/c22-17-8-9-19(25-11-10-15-5-2-1-3-6-15)16(13-17)14-18(21(23)24)20-7-4-12-26-20/h1-9,12-14H,10-11H2,(H,23,24)/b18-14-
InChIKeyHUTSRRGASRPYGP-JXAWBTAJSA-N
XLogP5.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.65
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-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20989344
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
CID 22682126
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
(E)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 22680708
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
N-[2-(3-phenylpropoxy)phenyl]thiophene-2-carboxamide
CID 17131369
(1R)-1-[5-chloro-2-(2-phenylethoxy)phenyl]ethanol
CID 78931026
2-(2,4-dichlorophenoxy)-1-thiophen-2-ylethanone
CID 60625907
(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid
CID 22684541

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid (CID 20987899) is (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1cc(Cl)ccc1OCCc1ccccc1)c1cccs1.
What is the InChIKey of (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is HUTSRRGASRPYGP-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H17ClO3S/c22-17-8-9-19(25-11-10-15-5-2-1-3-6-15)16(13-17)14-18(21(23)24)20-7-4-12-26-20/h1-9,12-14H,10-11H2,(H,23,24)/b18-14-.
What are the key properties of (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 384.88 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(2-phenylethoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20987899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).