2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C24H22N2O4 — CID 3130347

IUPAC2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N2O4/c1-28-21-12-16(10-11-19(21)29-14-15-6-3-2-4-7-15)22-17(13-25)24(26)30-20-9-5-8-18(27)23(20)22/h2-4,6-7,10-12,22H,5,8-9,14,26H2,1H3
InChIKeyNLIXIMNXFHNLLF-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.09
Rot. Bonds5

About 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 3130347) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID3130347
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N2O4/c1-28-21-12-16(10-11-19(21)29-14-15-6-3-2-4-7-15)22-17(13-25)24(26)30-20-9-5-8-18(27)23(20)22/h2-4,6-7,10-12,22H,5,8-9,14,26H2,1H3
InChIKeyNLIXIMNXFHNLLF-UHFFFAOYSA-N
XLogP4.09
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 3130347) is 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1.
What is the InChIKey of 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is NLIXIMNXFHNLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-28-21-12-16(10-11-19(21)29-14-15-6-3-2-4-7-15)22-17(13-25)24(26)30-20-9-5-8-18(27)23(20)22/h2-4,6-7,10-12,22H,5,8-9,14,26H2,1H3.
What are the key properties of 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 3130347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).