(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione

C18H14O3 — CID 11437393

IUPAC(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione
SMILESC/C(=C1/C(=O)Oc2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C18H14O3/c1-11-7-9-13(10-8-11)12(2)16-17(19)14-5-3-4-6-15(14)21-18(16)20/h3-10H,1-2H3/b16-12-
InChIKeyWHOXZWIXTRTDAJ-VBKFSLOCSA-N
MW278.31 g/mol
LogP3.57
Rot. Bonds1

About (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione

(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione (PubChem CID 11437393) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione
PubChem CID11437393
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione
SMILESC/C(=C1/C(=O)Oc2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C18H14O3/c1-11-7-9-13(10-8-11)12(2)16-17(19)14-5-3-4-6-15(14)21-18(16)20/h3-10H,1-2H3/b16-12-
InChIKeyWHOXZWIXTRTDAJ-VBKFSLOCSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione (CID 11437393) is (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione is C/C(=C1/C(=O)Oc2ccccc2C1=O)c1ccc(C)cc1.
What is the InChIKey of (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione?
The InChIKey is WHOXZWIXTRTDAJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H14O3/c1-11-7-9-13(10-8-11)12(2)16-17(19)14-5-3-4-6-15(14)21-18(16)20/h3-10H,1-2H3/b16-12-.
What are the key properties of (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione?
(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione has a molecular weight of 278.31 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione is sourced from PubChem (CID 11437393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).