3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

C14H10O4 — CID 13402801

IUPAC3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(/C=C/c1ccco1)c1ccccc(=O)c1O
InChIInChI=1S/C14H10O4/c15-12(8-7-10-4-3-9-18-10)11-5-1-2-6-13(16)14(11)17/h1-9H,(H,16,17)/b8-7+
InChIKeyZXCCILPLOLCDAK-BQYQJAHWSA-N
MW242.23 g/mol
LogP2.24
Rot. Bonds3

About 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 13402801) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID13402801
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(/C=C/c1ccco1)c1ccccc(=O)c1O
InChIInChI=1S/C14H10O4/c15-12(8-7-10-4-3-9-18-10)11-5-1-2-6-13(16)14(11)17/h1-9H,(H,16,17)/b8-7+
InChIKeyZXCCILPLOLCDAK-BQYQJAHWSA-N
XLogP2.24
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-bromophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11623260
1-(3,5-dichloro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2781430
2,2,2-trifluoro-N-[2-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]acetamide
CID 141410053
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
CID 59090942
CID 59090942
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
(Z)-1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11550283
(1E,4Z)-1-(furan-2-yl)-5-phenylpenta-1,4-dien-3-one
CID 92904073
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-phenylquinolin-2-one
CID 54729849
(E)-3-(furan-2-yl)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 127045490
(E)-3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 133083417

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 13402801) is 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is O=C(/C=C/c1ccco1)c1ccccc(=O)c1O.
What is the InChIKey of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ZXCCILPLOLCDAK-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H10O4/c15-12(8-7-10-4-3-9-18-10)11-5-1-2-6-13(16)14(11)17/h1-9H,(H,16,17)/b8-7+.
What are the key properties of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 242.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13402801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).