(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

C27H20N2O2 — CID 7921941

IUPAC(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H20N2O2/c28-16-23-25(20-10-6-11-21(15-20)30-17-18-7-2-1-3-8-18)26-22-12-5-4-9-19(22)13-14-24(26)31-27(23)29/h1-15,25H,17,29H2/t25-/m1/s1
InChIKeyOUZXBNYIRCAYQL-RUZDIDTESA-N
MW404.47 g/mol
LogP5.64
Rot. Bonds4

About (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 7921941) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID7921941
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H20N2O2/c28-16-23-25(20-10-6-11-21(15-20)30-17-18-7-2-1-3-8-18)26-22-12-5-4-9-19(22)13-14-24(26)31-27(23)29/h1-15,25H,17,29H2/t25-/m1/s1
InChIKeyOUZXBNYIRCAYQL-RUZDIDTESA-N
XLogP5.64
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
(5S)-7-amino-4-oxo-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613591
2-amino-10-oxo-4-(3-phenylmethoxyphenyl)-4H-pyrano[3,2-b]chromene-3-carbonitrile
CID 23822591
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865476
6-amino-3-(methoxymethyl)-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4237700

Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 7921941) is (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is OUZXBNYIRCAYQL-RUZDIDTESA-N. The full InChI is InChI=1S/C27H20N2O2/c28-16-23-25(20-10-6-11-21(15-20)30-17-18-7-2-1-3-8-18)26-22-12-5-4-9-19(22)13-14-24(26)31-27(23)29/h1-15,25H,17,29H2/t25-/m1/s1.
What are the key properties of (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 7921941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).