(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one

C16H13NO3 — CID 67592232

IUPAC(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccccn1)CO2
InChIInChI=1S/C16H13NO3/c1-19-13-5-6-15-14(9-13)16(18)11(10-20-15)8-12-4-2-3-7-17-12/h2-9H,10H2,1H3/b11-8+
InChIKeyYKXGDUUTMBTFAQ-DHZHZOJOSA-N
MW267.28 g/mol
LogP2.75
Rot. Bonds2

About (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one

(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one (PubChem CID 67592232) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one
PubChem CID67592232
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccccn1)CO2
InChIInChI=1S/C16H13NO3/c1-19-13-5-6-15-14(9-13)16(18)11(10-20-15)8-12-4-2-3-7-17-12/h2-9H,10H2,1H3/b11-8+
InChIKeyYKXGDUUTMBTFAQ-DHZHZOJOSA-N
XLogP2.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one?
The IUPAC name of (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one (CID 67592232) is (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one is COc1ccc2c(c1)C(=O)/C(=C/c1ccccn1)CO2.
What is the InChIKey of (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one?
The InChIKey is YKXGDUUTMBTFAQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-13-5-6-15-14(9-13)16(18)11(10-20-15)8-12-4-2-3-7-17-12/h2-9H,10H2,1H3/b11-8+.
What are the key properties of (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one?
(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one has a molecular weight of 267.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one is sourced from PubChem (CID 67592232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).