(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid

C19H17ClO4S — CID 20765614

IUPAC(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid
SMILESC=CCOc1cc(Sc2ccccc2OC)cc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C19H17ClO4S/c1-3-10-24-17-12-13(11-15(20)14(17)8-9-19(21)22)25-18-7-5-4-6-16(18)23-2/h3-9,11-12H,1,10H2,2H3,(H,21,22)/b9-8+
InChIKeyIGYHXMDQOIHCKO-CMDGGOBGSA-N
MW376.86 g/mol
LogP5.16
Rot. Bonds8

About (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid (PubChem CID 20765614) has the molecular formula C19H17ClO4S and a molecular weight of 376.86 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid
PubChem CID20765614
Molecular FormulaC19H17ClO4S
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid
SMILESC=CCOc1cc(Sc2ccccc2OC)cc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C19H17ClO4S/c1-3-10-24-17-12-13(11-15(20)14(17)8-9-19(21)22)25-18-7-5-4-6-16(18)23-2/h3-9,11-12H,1,10H2,2H3,(H,21,22)/b9-8+
InChIKeyIGYHXMDQOIHCKO-CMDGGOBGSA-N
XLogP5.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-4-(2-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 10992750
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 68984516
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
CID 141139325
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid (CID 20765614) is (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid is C=CCOc1cc(Sc2ccccc2OC)cc(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid?
The InChIKey is IGYHXMDQOIHCKO-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17ClO4S/c1-3-10-24-17-12-13(11-15(20)14(17)8-9-19(21)22)25-18-7-5-4-6-16(18)23-2/h3-9,11-12H,1,10H2,2H3,(H,21,22)/b9-8+.
What are the key properties of (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid has a molecular weight of 376.86 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-6-prop-2-enoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20765614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).