(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid

C16H14O6S — CID 134123517

IUPAC(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)c1cccs1
InChIInChI=1S/C16H14O6S/c1-20-11-8-10(5-6-14(17)18)9-12(21-2)15(11)22-16(19)13-4-3-7-23-13/h3-9H,1-2H3,(H,17,18)/b6-5+
InChIKeyOTVQHZNPQHTEIF-AATRIKPKSA-N
MW334.35 g/mol
LogP3.08
Rot. Bonds6

About (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid

(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid (PubChem CID 134123517) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
PubChem CID134123517
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)c1cccs1
InChIInChI=1S/C16H14O6S/c1-20-11-8-10(5-6-14(17)18)9-12(21-2)15(11)22-16(19)13-4-3-7-23-13/h3-9H,1-2H3,(H,17,18)/b6-5+
InChIKeyOTVQHZNPQHTEIF-AATRIKPKSA-N
XLogP3.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794979
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid (CID 134123517) is (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)c1cccs1.
What is the InChIKey of (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
The InChIKey is OTVQHZNPQHTEIF-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14O6S/c1-20-11-8-10(5-6-14(17)18)9-12(21-2)15(11)22-16(19)13-4-3-7-23-13/h3-9H,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid?
(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid has a molecular weight of 334.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134123517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).