2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C23H22N2O4 — CID 4111493

IUPAC2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)o2)cc1
InChIInChI=1S/C23H22N2O4/c1-23(2)10-16(26)21-19(11-23)29-22(25)15(12-24)20(21)18-9-8-17(28-18)13-4-6-14(27-3)7-5-13/h4-9,20H,10-11,25H2,1-3H3
InChIKeyBWTBLDONTCRMSA-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.41
Rot. Bonds3

About 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 4111493) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID4111493
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)o2)cc1
InChIInChI=1S/C23H22N2O4/c1-23(2)10-16(26)21-19(11-23)29-22(25)15(12-24)20(21)18-9-8-17(28-18)13-4-6-14(27-3)7-5-13/h4-9,20H,10-11,25H2,1-3H3
InChIKeyBWTBLDONTCRMSA-UHFFFAOYSA-N
XLogP4.41
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 4111493) is 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc(-c2ccc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)o2)cc1.
What is the InChIKey of 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is BWTBLDONTCRMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-23(2)10-16(26)21-19(11-23)29-22(25)15(12-24)20(21)18-9-8-17(28-18)13-4-6-14(27-3)7-5-13/h4-9,20H,10-11,25H2,1-3H3.
What are the key properties of 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 390.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(4-methoxyphenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4111493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).