(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid

C21H18O3 — CID 155202332

IUPAC(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2cc(/C=C/C(=O)O)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18O3/c1-14-3-7-16(8-4-14)19-13-18(11-12-20(22)23)24-21(19)17-9-5-15(2)6-10-17/h3-13H,1-2H3,(H,22,23)/b12-11+
InChIKeyLOCGYDVEVMWQFH-VAWYXSNFSA-N
MW318.37 g/mol
LogP5.33
Rot. Bonds4

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

(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 155202332) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid
PubChem CID155202332
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid
SMILESCc1ccc(-c2cc(/C=C/C(=O)O)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18O3/c1-14-3-7-16(8-4-14)19-13-18(11-12-20(22)23)24-21(19)17-9-5-15(2)6-10-17/h3-13H,1-2H3,(H,22,23)/b12-11+
InChIKeyLOCGYDVEVMWQFH-VAWYXSNFSA-N
XLogP5.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.37
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid (CID 155202332) is (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid is Cc1ccc(-c2cc(/C=C/C(=O)O)oc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is LOCGYDVEVMWQFH-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18O3/c1-14-3-7-16(8-4-14)19-13-18(11-12-20(22)23)24-21(19)17-9-5-15(2)6-10-17/h3-13H,1-2H3,(H,22,23)/b12-11+.
What are the key properties of (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 318.37 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 155202332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).