[4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate

C22H20O4 — CID 163755191

IUPAC[4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate
SMILESC#C/C=C\C1=C(C)C2=C(CC1)OC(=O)CC2c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20O4/c1-4-5-6-16-9-12-20-22(14(16)2)19(13-21(24)26-20)17-7-10-18(11-8-17)25-15(3)23/h1,5-8,10-11,19H,9,12-13H2,2-3H3/b6-5-
InChIKeyLTLQUJVJNXEJQH-WAYWQWQTSA-N
MW348.40 g/mol
LogP4.20
Rot. Bonds3

About [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate

[4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate (PubChem CID 163755191) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate
PubChem CID163755191
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name[4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate
SMILESC#C/C=C\C1=C(C)C2=C(CC1)OC(=O)CC2c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20O4/c1-4-5-6-16-9-12-20-22(14(16)2)19(13-21(24)26-20)17-7-10-18(11-8-17)25-15(3)23/h1,5-8,10-11,19H,9,12-13H2,2-3H3/b6-5-
InChIKeyLTLQUJVJNXEJQH-WAYWQWQTSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate?
The IUPAC name of [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate (CID 163755191) is [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate?
The canonical SMILES for [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate is C#C/C=C\C1=C(C)C2=C(CC1)OC(=O)CC2c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate?
The InChIKey is LTLQUJVJNXEJQH-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H20O4/c1-4-5-6-16-9-12-20-22(14(16)2)19(13-21(24)26-20)17-7-10-18(11-8-17)25-15(3)23/h1,5-8,10-11,19H,9,12-13H2,2-3H3/b6-5-.
What are the key properties of [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate?
[4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate has a molecular weight of 348.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate is sourced from PubChem (CID 163755191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).