(E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid

C19H19ClO4S — CID 67787238

IUPAC(E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc(C)c1SCc1ccc(Cl)c(OC)c1
InChIInChI=1S/C19H19ClO4S/c1-12-5-4-6-14(15(10-23-2)19(21)22)18(12)25-11-13-7-8-16(20)17(9-13)24-3/h4-10H,11H2,1-3H3,(H,21,22)/b15-10+
InChIKeyZARCVBAKGDHYFS-XNTDXEJSSA-N
MW378.88 g/mol
LogP5.02
Rot. Bonds7

About (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid (PubChem CID 67787238) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid
PubChem CID67787238
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name(E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1cccc(C)c1SCc1ccc(Cl)c(OC)c1
InChIInChI=1S/C19H19ClO4S/c1-12-5-4-6-14(15(10-23-2)19(21)22)18(12)25-11-13-7-8-16(20)17(9-13)24-3/h4-10H,11H2,1-3H3,(H,21,22)/b15-10+
InChIKeyZARCVBAKGDHYFS-XNTDXEJSSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 18650173
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid
CID 67787691
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
3-[(Z)-1-carboxy-2-methoxyethenyl]-2-hydroxybenzoic acid
CID 173202004
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
(E)-2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
CID 67636725
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695
2-(7-hydroxynaphthalen-1-yl)-3-methoxyprop-2-enoic acid
CID 54443901
(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid
CID 172837842
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid (CID 67787238) is (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1cccc(C)c1SCc1ccc(Cl)c(OC)c1.
What is the InChIKey of (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is ZARCVBAKGDHYFS-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H19ClO4S/c1-12-5-4-6-14(15(10-23-2)19(21)22)18(12)25-11-13-7-8-16(20)17(9-13)24-3/h4-10H,11H2,1-3H3,(H,21,22)/b15-10+.
What are the key properties of (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 378.88 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(4-chloro-3-methoxyphenyl)methylsulfanyl]-3-methylphenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67787238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).