3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid

C13H7Cl3O3 — CID 53401800

IUPAC3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIInChI=1S/C13H7Cl3O3/c14-9-6-11(16)10(15)5-8(9)12-3-1-7(19-12)2-4-13(17)18/h1-6H,(H,17,18)
InChIKeyBVSRGPYASWRSFF-UHFFFAOYSA-N
MW317.56 g/mol
LogP5.00
Rot. Bonds3

About 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid

3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 53401800) has the molecular formula C13H7Cl3O3 and a molecular weight of 317.56 g/mol. Its IUPAC name is 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
PubChem CID53401800
Molecular FormulaC13H7Cl3O3
Molecular Weight317.56 g/mol
Exact Mass315.95
IUPAC Name3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIInChI=1S/C13H7Cl3O3/c14-9-6-11(16)10(15)5-8(9)12-3-1-7(19-12)2-4-13(17)18/h1-6H,(H,17,18)
InChIKeyBVSRGPYASWRSFF-UHFFFAOYSA-N
XLogP5.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 17274084
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5342442
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
CID 118350130
(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
CID 43826347
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 94034259

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid (CID 53401800) is 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1.
What is the InChIKey of 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is BVSRGPYASWRSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O3/c14-9-6-11(16)10(15)5-8(9)12-3-1-7(19-12)2-4-13(17)18/h1-6H,(H,17,18).
What are the key properties of 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid?
3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 317.56 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 53401800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).