3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid

C19H16O4 — CID 102582346

IUPAC3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid
SMILESO=C(O)CCc1coc2ccc(/C=C/C3C=CC=C3)cc2c1=O
InChIInChI=1S/C19H16O4/c20-18(21)10-8-15-12-23-17-9-7-14(11-16(17)19(15)22)6-5-13-3-1-2-4-13/h1-7,9,11-13H,8,10H2,(H,20,21)/b6-5+
InChIKeyPLGKZIXLULYOJK-AATRIKPKSA-N
MW308.33 g/mol
LogP3.57
Rot. Bonds5

About 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid

3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid (PubChem CID 102582346) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid
PubChem CID102582346
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid
SMILESO=C(O)CCc1coc2ccc(/C=C/C3C=CC=C3)cc2c1=O
InChIInChI=1S/C19H16O4/c20-18(21)10-8-15-12-23-17-9-7-14(11-16(17)19(15)22)6-5-13-3-1-2-4-13/h1-7,9,11-13H,8,10H2,(H,20,21)/b6-5+
InChIKeyPLGKZIXLULYOJK-AATRIKPKSA-N
XLogP3.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid?
The IUPAC name of 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid (CID 102582346) is 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid is O=C(O)CCc1coc2ccc(/C=C/C3C=CC=C3)cc2c1=O.
What is the InChIKey of 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid?
The InChIKey is PLGKZIXLULYOJK-AATRIKPKSA-N. The full InChI is InChI=1S/C19H16O4/c20-18(21)10-8-15-12-23-17-9-7-14(11-16(17)19(15)22)6-5-13-3-1-2-4-13/h1-7,9,11-13H,8,10H2,(H,20,21)/b6-5+.
What are the key properties of 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid?
3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid is sourced from PubChem (CID 102582346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).