7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one

C29H21NO4 — CID 142252744

IUPAC7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one
SMILESC=C/C=c1/oc(=O)c(-c2ccc(-c3cc4ccc(NC)cc4oc3=O)c3ccccc23)cc1=C
InChIInChI=1S/C29H21NO4/c1-4-7-26-17(2)14-24(28(31)33-26)22-12-13-23(21-9-6-5-8-20(21)22)25-15-18-10-11-19(30-3)16-27(18)34-29(25)32/h4-16,30H,1-2H2,3H3/b26-7+
InChIKeyMYSQQXDIBNPIRY-IOXBOXJCSA-N
MW447.49 g/mol
LogP4.65
Rot. Bonds4

About 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one

7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one (PubChem CID 142252744) has the molecular formula C29H21NO4 and a molecular weight of 447.49 g/mol. Its IUPAC name is 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one.

Molecular Properties

Compound Name7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one
PubChem CID142252744
Molecular FormulaC29H21NO4
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Name7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one
SMILESC=C/C=c1/oc(=O)c(-c2ccc(-c3cc4ccc(NC)cc4oc3=O)c3ccccc23)cc1=C
InChIInChI=1S/C29H21NO4/c1-4-7-26-17(2)14-24(28(31)33-26)22-12-13-23(21-9-6-5-8-20(21)22)25-15-18-10-11-19(30-3)16-27(18)34-29(25)32/h4-16,30H,1-2H2,3H3/b26-7+
InChIKeyMYSQQXDIBNPIRY-IOXBOXJCSA-N
XLogP4.65
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-hydroxyphenyl)-7-methylchromen-2-one
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naphtho[2,3-c]isochromen-5-one
CID 11379597
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CID 10611726
3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one
CID 88787176
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CID 139097561
6-(methylamino)-1-benzofuran-2-carbonitrile
CID 46908320
(3Z)-3-[(Z)-but-2-enylidene]-2-methylidene-N-naphthalen-2-yl-1-benzofuran-6-amine
CID 145276869

Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one?
The IUPAC name of 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one (CID 142252744) is 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one.
What is the SMILES notation for 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one?
The canonical SMILES for 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one is C=C/C=c1/oc(=O)c(-c2ccc(-c3cc4ccc(NC)cc4oc3=O)c3ccccc23)cc1=C.
What is the InChIKey of 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one?
The InChIKey is MYSQQXDIBNPIRY-IOXBOXJCSA-N. The full InChI is InChI=1S/C29H21NO4/c1-4-7-26-17(2)14-24(28(31)33-26)22-12-13-23(21-9-6-5-8-20(21)22)25-15-18-10-11-19(30-3)16-27(18)34-29(25)32/h4-16,30H,1-2H2,3H3/b26-7+.
What are the key properties of 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one?
7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one has a molecular weight of 447.49 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)-3-[4-[(6E)-5-methylidene-2-oxo-6-prop-2-enylidenepyran-3-yl]naphthalen-1-yl]chromen-2-one is sourced from PubChem (CID 142252744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).