(3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one

C15H13NO3 — CID 54753315

IUPAC(3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one
SMILESCOc1ccc2c(c1)OC/C(=C\c1ccc[nH]1)C2=O
InChIInChI=1S/C15H13NO3/c1-18-12-4-5-13-14(8-12)19-9-10(15(13)17)7-11-3-2-6-16-11/h2-8,16H,9H2,1H3/b10-7+
InChIKeyWHRPJUNQLGZGPT-JXMROGBWSA-N
MW255.27 g/mol
LogP2.68
Rot. Bonds2

About (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one

(3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one (PubChem CID 54753315) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one
PubChem CID54753315
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one
SMILESCOc1ccc2c(c1)OC/C(=C\c1ccc[nH]1)C2=O
InChIInChI=1S/C15H13NO3/c1-18-12-4-5-13-14(8-12)19-9-10(15(13)17)7-11-3-2-6-16-11/h2-8,16H,9H2,1H3/b10-7+
InChIKeyWHRPJUNQLGZGPT-JXMROGBWSA-N
XLogP2.68
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
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6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one
CID 54513689
(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one
CID 67592232
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 74618182
(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one
CID 24662432
(3E)-3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 31762948
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392

Frequently Asked Questions

What is the IUPAC name of (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
The IUPAC name of (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one (CID 54753315) is (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one is COc1ccc2c(c1)OC/C(=C\c1ccc[nH]1)C2=O.
What is the InChIKey of (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
The InChIKey is WHRPJUNQLGZGPT-JXMROGBWSA-N. The full InChI is InChI=1S/C15H13NO3/c1-18-12-4-5-13-14(8-12)19-9-10(15(13)17)7-11-3-2-6-16-11/h2-8,16H,9H2,1H3/b10-7+.
What are the key properties of (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one?
(3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one has a molecular weight of 255.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-methoxy-3-(1H-pyrrol-2-ylmethylidene)chromen-4-one is sourced from PubChem (CID 54753315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).