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

C27H20N2O5 — CID 4042475

IUPAC2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1OCc1ccccc1
InChIInChI=1S/C27H20N2O5/c1-31-21-12-11-17(13-22(21)32-15-16-7-3-2-4-8-16)23-19(14-28)26(29)34-25-18-9-5-6-10-20(18)33-27(30)24(23)25/h2-13,23H,15,29H2,1H3
InChIKeyIJQGEGFQAHDCQN-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.60
Rot. Bonds5

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

2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 4042475) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID4042475
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1OCc1ccccc1
InChIInChI=1S/C27H20N2O5/c1-31-21-12-11-17(13-22(21)32-15-16-7-3-2-4-8-16)23-19(14-28)26(29)34-25-18-9-5-6-10-20(18)33-27(30)24(23)25/h2-13,23H,15,29H2,1H3
InChIKeyIJQGEGFQAHDCQN-UHFFFAOYSA-N
XLogP4.60
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2009922
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4R)-2-amino-4-(3-methoxy-4-pentoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40795980
2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 23856591
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
(4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1286399
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
2-amino-9-hydroxy-4-(4-methoxy-3-phenylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491673
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 4042475) is 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1OCc1ccccc1.
What is the InChIKey of 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is IJQGEGFQAHDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-31-21-12-11-17(13-22(21)32-15-16-7-3-2-4-8-16)23-19(14-28)26(29)34-25-18-9-5-6-10-20(18)33-27(30)24(23)25/h2-13,23H,15,29H2,1H3.
What are the key properties of 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 452.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 4042475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).