[2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate

C20H14O5 — CID 2132327

IUPAC[2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate
SMILESCC(=O)/C=C\c1ccccc1OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14O5/c1-13(21)10-11-14-6-2-4-8-17(14)24-19(22)16-12-15-7-3-5-9-18(15)25-20(16)23/h2-12H,1H3/b11-10-
InChIKeyPQIFAYVROCLPJO-KHPPLWFESA-N
MW334.33 g/mol
LogP3.61
Rot. Bonds4

About [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate

[2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate (PubChem CID 2132327) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate
PubChem CID2132327
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name[2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate
SMILESCC(=O)/C=C\c1ccccc1OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H14O5/c1-13(21)10-11-14-6-2-4-8-17(14)24-19(22)16-12-15-7-3-5-9-18(15)25-20(16)23/h2-12H,1H3/b11-10-
InChIKeyPQIFAYVROCLPJO-KHPPLWFESA-N
XLogP3.61
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.61
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate (CID 2132327) is [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate is CC(=O)/C=C\c1ccccc1OC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
The InChIKey is PQIFAYVROCLPJO-KHPPLWFESA-N. The full InChI is InChI=1S/C20H14O5/c1-13(21)10-11-14-6-2-4-8-17(14)24-19(22)16-12-15-7-3-5-9-18(15)25-20(16)23/h2-12H,1H3/b11-10-.
What are the key properties of [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate?
[2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-3-oxobut-1-enyl]phenyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2132327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).