[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate

C24H16BrClN2O4 — CID 19123563

IUPAC[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C24H16BrClN2O4/c1-30-20-8-5-14(25)10-18(20)22-17-7-6-16(11-21(17)32-23(28)19(22)12-27)31-24(29)13-3-2-4-15(26)9-13/h2-11,22H,28H2,1H3
InChIKeyYVSOHZMHCPEWOL-UHFFFAOYSA-N
MW511.76 g/mol
LogP5.55
Rot. Bonds4

About [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate

[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate (PubChem CID 19123563) has the molecular formula C24H16BrClN2O4 and a molecular weight of 511.76 g/mol. Its IUPAC name is [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
PubChem CID19123563
Molecular FormulaC24H16BrClN2O4
Molecular Weight511.76 g/mol
Exact Mass510.00
IUPAC Name[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
SMILESCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C24H16BrClN2O4/c1-30-20-8-5-14(25)10-18(20)22-17-7-6-16(11-21(17)32-23(28)19(22)12-27)31-24(29)13-3-2-4-15(26)9-13/h2-11,22H,28H2,1H3
InChIKeyYVSOHZMHCPEWOL-UHFFFAOYSA-N
XLogP5.55
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.76
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
CID 19123506
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123403
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123557
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate (CID 19123563) is [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate is COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3cccc(Cl)c3)ccc21.
What is the InChIKey of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The InChIKey is YVSOHZMHCPEWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClN2O4/c1-30-20-8-5-14(25)10-18(20)22-17-7-6-16(11-21(17)32-23(28)19(22)12-27)31-24(29)13-3-2-4-15(26)9-13/h2-11,22H,28H2,1H3.
What are the key properties of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate has a molecular weight of 511.76 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19123563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).