(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid

C14H12O3 — CID 170872382

IUPAC(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)o1
InChIInChI=1S/C14H12O3/c1-10-2-8-13(17-10)12-6-3-11(4-7-12)5-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-5+
InChIKeyIBYJDTGWSUHODJ-WEVVVXLNSA-N
MW228.25 g/mol
LogP3.35
Rot. Bonds3

About (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid (PubChem CID 170872382) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid
PubChem CID170872382
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)o1
InChIInChI=1S/C14H12O3/c1-10-2-8-13(17-10)12-6-3-11(4-7-12)5-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-5+
InChIKeyIBYJDTGWSUHODJ-WEVVVXLNSA-N
XLogP3.35
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.35
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

(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
1-[4-(5-methylfuran-2-yl)phenyl]ethanone
CID 5167325
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enoic acid
CID 123339824
(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
CID 43826347
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid (CID 170872382) is (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid is Cc1ccc(-c2ccc(/C=C/C(=O)O)cc2)o1.
What is the InChIKey of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is IBYJDTGWSUHODJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H12O3/c1-10-2-8-13(17-10)12-6-3-11(4-7-12)5-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-5+.
What are the key properties of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170872382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).