(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid

C14H11ClO4 — CID 91679270

IUPAC(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1-c1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C14H11ClO4/c1-18-12-5-2-9(15)8-11(12)13-6-3-10(19-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+
InChIKeyXLSRIZXYOOEBDW-QPJJXVBHSA-N
MW278.69 g/mol
LogP3.71
Rot. Bonds4

About (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid

(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 91679270) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
PubChem CID91679270
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1-c1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C14H11ClO4/c1-18-12-5-2-9(15)8-11(12)13-6-3-10(19-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+
InChIKeyXLSRIZXYOOEBDW-QPJJXVBHSA-N
XLogP3.71
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
CID 53401800
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 17274084
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 5014101
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 6247958
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5342442
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856
(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride
CID 28694182
3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686358

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid (CID 91679270) is (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid is COc1ccc(Cl)cc1-c1ccc(/C=C/C(=O)O)o1.
What is the InChIKey of (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is XLSRIZXYOOEBDW-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H11ClO4/c1-18-12-5-2-9(15)8-11(12)13-6-3-10(19-13)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+.
What are the key properties of (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 278.69 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 91679270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).