6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C25H20N2O4 — CID 3577502

IUPAC6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc5c(cc43)OCO5)cc2)cc1
InChIInChI=1S/C25H20N2O4/c1-15-2-4-16(5-3-15)13-28-18-8-6-17(7-9-18)24-19-10-22-23(30-14-29-22)11-21(19)31-25(27)20(24)12-26/h2-11,24H,13-14,27H2,1H3
InChIKeyDRBGNAYYVUURPH-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.52
Rot. Bonds4

About 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 3577502) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID3577502
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc5c(cc43)OCO5)cc2)cc1
InChIInChI=1S/C25H20N2O4/c1-15-2-4-16(5-3-15)13-28-18-8-6-17(7-9-18)24-19-10-22-23(30-14-29-22)11-21(19)31-25(27)20(24)12-26/h2-11,24H,13-14,27H2,1H3
InChIKeyDRBGNAYYVUURPH-UHFFFAOYSA-N
XLogP4.52
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-8-[4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3282898
(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101606
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126112913
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153295
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101257
(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106211
(8R)-6-amino-8-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106232
(8S)-6-amino-8-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108471
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 3577502) is 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc5c(cc43)OCO5)cc2)cc1.
What is the InChIKey of 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is DRBGNAYYVUURPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-15-2-4-16(5-3-15)13-28-18-8-6-17(7-9-18)24-19-10-22-23(30-14-29-22)11-21(19)31-25(27)20(24)12-26/h2-11,24H,13-14,27H2,1H3.
What are the key properties of 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 412.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 3577502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).