3-(4-chlorofuran-2-yl)prop-2-enoic acid

C7H5ClO3 — CID 131855397

IUPAC3-(4-chlorofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)co1
InChIInChI=1S/C7H5ClO3/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)
InChIKeyFMLCXSFPRFYQKF-UHFFFAOYSA-N
MW172.57 g/mol
LogP2.03
Rot. Bonds2

About 3-(4-chlorofuran-2-yl)prop-2-enoic acid

3-(4-chlorofuran-2-yl)prop-2-enoic acid (PubChem CID 131855397) has the molecular formula C7H5ClO3 and a molecular weight of 172.57 g/mol. Its IUPAC name is 3-(4-chlorofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-chlorofuran-2-yl)prop-2-enoic acid
PubChem CID131855397
Molecular FormulaC7H5ClO3
Molecular Weight172.57 g/mol
Exact Mass171.99
IUPAC Name3-(4-chlorofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)co1
InChIInChI=1S/C7H5ClO3/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)
InChIKeyFMLCXSFPRFYQKF-UHFFFAOYSA-N
XLogP2.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
CID 54306961
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid
CID 53401722
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(4-chlorothiophen-2-yl)prop-2-enoic acid
CID 22266172
3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
CID 53401800
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-[4-(pent-3-ynylcarbamoyl)furan-2-yl]prop-2-enoic acid
CID 166357885
2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460835

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorofuran-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-chlorofuran-2-yl)prop-2-enoic acid (CID 131855397) is 3-(4-chlorofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-chlorofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-chlorofuran-2-yl)prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)co1.
What is the InChIKey of 3-(4-chlorofuran-2-yl)prop-2-enoic acid?
The InChIKey is FMLCXSFPRFYQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10).
What are the key properties of 3-(4-chlorofuran-2-yl)prop-2-enoic acid?
3-(4-chlorofuran-2-yl)prop-2-enoic acid has a molecular weight of 172.57 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 131855397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).