5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one

C19H22O5 — CID 6474785

IUPAC5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
SMILESC/C=C(\C)C(=O)c1c(OC)cc(OC)c2c(CCC)cc(=O)oc12
InChIInChI=1S/C19H22O5/c1-6-8-12-9-15(20)24-19-16(12)13(22-4)10-14(23-5)17(19)18(21)11(3)7-2/h7,9-10H,6,8H2,1-5H3/b11-7+
InChIKeyHJTTYQGWKFPWJE-YRNVUSSQSA-N
MW330.38 g/mol
LogP3.91
Rot. Bonds6

About 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one

5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one (PubChem CID 6474785) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
PubChem CID6474785
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
SMILESC/C=C(\C)C(=O)c1c(OC)cc(OC)c2c(CCC)cc(=O)oc12
InChIInChI=1S/C19H22O5/c1-6-8-12-9-15(20)24-19-16(12)13(22-4)10-14(23-5)17(19)18(21)11(3)7-2/h7,9-10H,6,8H2,1-5H3/b11-7+
InChIKeyHJTTYQGWKFPWJE-YRNVUSSQSA-N
XLogP3.91
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one (CID 6474785) is 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one is C/C=C(\C)C(=O)c1c(OC)cc(OC)c2c(CCC)cc(=O)oc12.
What is the InChIKey of 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
The InChIKey is HJTTYQGWKFPWJE-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H22O5/c1-6-8-12-9-15(20)24-19-16(12)13(22-4)10-14(23-5)17(19)18(21)11(3)7-2/h7,9-10H,6,8H2,1-5H3/b11-7+.
What are the key properties of 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one?
5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one has a molecular weight of 330.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one is sourced from PubChem (CID 6474785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).