(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C24H18N2O4 — CID 126101606

IUPAC(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccccc2)cc1)OCO3
InChIInChI=1S/C24H18N2O4/c25-12-19-23(18-10-21-22(29-14-28-21)11-20(18)30-24(19)26)16-6-8-17(9-7-16)27-13-15-4-2-1-3-5-15/h1-11,23H,13-14,26H2/t23-/m0/s1
InChIKeyBPXRUPZGLOGYEI-QHCPKHFHSA-N
MW398.42 g/mol
LogP4.21
Rot. Bonds4

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

(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126101606) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID126101606
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccccc2)cc1)OCO3
InChIInChI=1S/C24H18N2O4/c25-12-19-23(18-10-21-22(29-14-28-21)11-20(18)30-24(19)26)16-6-8-17(9-7-16)27-13-15-4-2-1-3-5-15/h1-11,23H,13-14,26H2/t23-/m0/s1
InChIKeyBPXRUPZGLOGYEI-QHCPKHFHSA-N
XLogP4.21
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3577502
6-amino-8-[4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3282898
(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126112913
6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153295
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
(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

Frequently Asked Questions

What is the IUPAC name of (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126101606) is (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1ccc(OCc2ccccc2)cc1)OCO3.
What is the InChIKey of (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is BPXRUPZGLOGYEI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18N2O4/c25-12-19-23(18-10-21-22(29-14-28-21)11-20(18)30-24(19)26)16-6-8-17(9-7-16)27-13-15-4-2-1-3-5-15/h1-11,23H,13-14,26H2/t23-/m0/s1.
What are the key properties of (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 398.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126101606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).