ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate

C19H20O6S — CID 53318984

IUPACethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(O)c(OC)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20O6S/c1-4-25-19(21)16(11-13-5-10-17(20)18(12-13)24-2)14-6-8-15(9-7-14)26(3,22)23/h5-12,20H,4H2,1-3H3/b16-11+
InChIKeyUAEMUTRJXTULAX-LFIBNONCSA-N
MW376.43 g/mol
LogP2.91
Rot. Bonds6

About ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate

ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate (PubChem CID 53318984) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
PubChem CID53318984
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Nameethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(O)c(OC)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20O6S/c1-4-25-19(21)16(11-13-5-10-17(20)18(12-13)24-2)14-6-8-15(9-7-14)26(3,22)23/h5-12,20H,4H2,1-3H3/b16-11+
InChIKeyUAEMUTRJXTULAX-LFIBNONCSA-N
XLogP2.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 3498269
ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
ethyl (E)-6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084595
ethyl 6-methyl-2-(4-methylsulfonylphenyl)hept-2-enoate
CID 67084596
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
2-methoxy-4-(4-methylsulfonylphenyl)phenol
CID 53221054
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
(E)-1-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381962
ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoate
CID 54463254
2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
CID 5468999

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate (CID 53318984) is ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(O)c(OC)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
The InChIKey is UAEMUTRJXTULAX-LFIBNONCSA-N. The full InChI is InChI=1S/C19H20O6S/c1-4-25-19(21)16(11-13-5-10-17(20)18(12-13)24-2)14-6-8-15(9-7-14)26(3,22)23/h5-12,20H,4H2,1-3H3/b16-11+.
What are the key properties of ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate?
ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate has a molecular weight of 376.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 53318984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).