[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate

C25H19ClN2O3 — CID 19123723

IUPAC[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C25H19ClN2O3/c1-2-15-6-8-16(9-7-15)23-20-11-10-19(13-22(20)31-24(28)21(23)14-27)30-25(29)17-4-3-5-18(26)12-17/h3-13,23H,2,28H2,1H3
InChIKeyYRBZYMREMKGLBW-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.34
Rot. Bonds4

About [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate (PubChem CID 19123723) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
PubChem CID19123723
Molecular FormulaC25H19ClN2O3
Molecular Weight430.89 g/mol
Exact Mass430.11
IUPAC Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C25H19ClN2O3/c1-2-15-6-8-16(9-7-15)23-20-11-10-19(13-22(20)31-24(28)21(23)14-27)30-25(29)17-4-3-5-18(26)12-17/h3-13,23H,2,28H2,1H3
InChIKeyYRBZYMREMKGLBW-UHFFFAOYSA-N
XLogP5.34
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19123688
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19126679
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
CID 19126519
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19123708
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123403
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate (CID 19123723) is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate is CCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
The InChIKey is YRBZYMREMKGLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3/c1-2-15-6-8-16(9-7-15)23-20-11-10-19(13-22(20)31-24(28)21(23)14-27)30-25(29)17-4-3-5-18(26)12-17/h3-13,23H,2,28H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate?
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate has a molecular weight of 430.89 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19123723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).