[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C26H19BrN2O3 — CID 19121766

IUPAC[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrN2O3/c1-16-2-4-17(5-3-16)6-13-24(30)31-20-11-12-21-23(14-20)32-26(29)22(15-28)25(21)18-7-9-19(27)10-8-18/h2-14,25H,29H2,1H3/b13-6+
InChIKeyWNJBBUHPGJTIRS-AWNIVKPZSA-N
MW487.35 g/mol
LogP5.59
Rot. Bonds4

About [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 19121766) has the molecular formula C26H19BrN2O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID19121766
Molecular FormulaC26H19BrN2O3
Molecular Weight487.35 g/mol
Exact Mass486.06
IUPAC Name[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrN2O3/c1-16-2-4-17(5-3-16)6-13-24(30)31-20-11-12-21-23(14-20)32-26(29)22(15-28)25(21)18-7-9-19(27)10-8-18/h2-14,25H,29H2,1H3/b13-6+
InChIKeyWNJBBUHPGJTIRS-AWNIVKPZSA-N
XLogP5.59
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121288
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121368
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19121934
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19121696
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19125282
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19124082
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19126968
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19123123
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19123446
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19123613
[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-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 19121766) is [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is WNJBBUHPGJTIRS-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H19BrN2O3/c1-16-2-4-17(5-3-16)6-13-24(30)31-20-11-12-21-23(14-20)32-26(29)22(15-28)25(21)18-7-9-19(27)10-8-18/h2-14,25H,29H2,1H3/b13-6+.
What are the key properties of [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 487.35 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 19121766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).