(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid

C16H16O3 — CID 43826347

IUPAC(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
SMILESCC(C)c1ccc(-c2ccc(/C=C/C(=O)O)o2)cc1
InChIInChI=1S/C16H16O3/c1-11(2)12-3-5-13(6-4-12)15-9-7-14(19-15)8-10-16(17)18/h3-11H,1-2H3,(H,17,18)/b10-8+
InChIKeyQWMMYMNXEPXFAW-CSKARUKUSA-N
MW256.30 g/mol
LogP4.17
Rot. Bonds4

About (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid

(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 43826347) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
PubChem CID43826347
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
SMILESCC(C)c1ccc(-c2ccc(/C=C/C(=O)O)o2)cc1
InChIInChI=1S/C16H16O3/c1-11(2)12-3-5-13(6-4-12)15-9-7-14(19-15)8-10-16(17)18/h3-11H,1-2H3,(H,17,18)/b10-8+
InChIKeyQWMMYMNXEPXFAW-CSKARUKUSA-N
XLogP4.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 54.17
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-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
(NE)-N-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 19869736
(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
CID 118350130
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
CID 53401800
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
methyl 5-(4-propan-2-ylphenyl)furan-2-carboxylate
CID 20750206
(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid
CID 170872382
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17220127
(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
CID 2063488

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid (CID 43826347) is (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid is CC(C)c1ccc(-c2ccc(/C=C/C(=O)O)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is QWMMYMNXEPXFAW-CSKARUKUSA-N. The full InChI is InChI=1S/C16H16O3/c1-11(2)12-3-5-13(6-4-12)15-9-7-14(19-15)8-10-16(17)18/h3-11H,1-2H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 43826347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).