2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile

C26H18N2O4 — CID 23856591

IUPAC2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H18N2O4/c27-14-20-22(17-12-10-16(11-13-17)15-30-18-6-2-1-3-7-18)23-24(32-25(20)28)19-8-4-5-9-21(19)31-26(23)29/h1-13,22H,15,28H2
InChIKeyOXNFFWTXMYTPIX-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.59
Rot. Bonds4

About 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 23856591) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID23856591
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H18N2O4/c27-14-20-22(17-12-10-16(11-13-17)15-30-18-6-2-1-3-7-18)23-24(32-25(20)28)19-8-4-5-9-21(19)31-26(23)29/h1-13,22H,15,28H2
InChIKeyOXNFFWTXMYTPIX-UHFFFAOYSA-N
XLogP4.59
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4042475
(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2009922
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 23856591) is 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is OXNFFWTXMYTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c27-14-20-22(17-12-10-16(11-13-17)15-30-18-6-2-1-3-7-18)23-24(32-25(20)28)19-8-4-5-9-21(19)31-26(23)29/h1-13,22H,15,28H2.
What are the key properties of 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 422.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 23856591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).