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

C29H25BrN2O3 — CID 19121696

IUPAC[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1
InChIInChI=1S/C29H25BrN2O3/c1-29(2,3)20-10-7-18(8-11-20)9-14-26(33)34-22-12-13-23-25(16-22)35-28(32)24(17-31)27(23)19-5-4-6-21(30)15-19/h4-16,27H,32H2,1-3H3/b14-9+
InChIKeyBQBAGDYGFLGBNE-NTEUORMPSA-N
MW529.43 g/mol
LogP6.58
Rot. Bonds4

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

[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 19121696) has the molecular formula C29H25BrN2O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
PubChem CID19121696
Molecular FormulaC29H25BrN2O3
Molecular Weight529.43 g/mol
Exact Mass528.10
IUPAC Name[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1
InChIInChI=1S/C29H25BrN2O3/c1-29(2,3)20-10-7-18(8-11-20)9-14-26(33)34-22-12-13-23-25(16-22)35-28(32)24(17-31)27(23)19-5-4-6-21(30)15-19/h4-16,27H,32H2,1-3H3/b14-9+
InChIKeyBQBAGDYGFLGBNE-NTEUORMPSA-N
XLogP6.58
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.58
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-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19123613
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19125292
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19121856
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121766
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19122574
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19126250
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19121934
[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-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19125282
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19126399
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121288

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The IUPAC name of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate (CID 19121696) is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate.
What is the SMILES notation for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The canonical SMILES for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate is CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)cc1.
What is the InChIKey of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The InChIKey is BQBAGDYGFLGBNE-NTEUORMPSA-N. The full InChI is InChI=1S/C29H25BrN2O3/c1-29(2,3)20-10-7-18(8-11-20)9-14-26(33)34-22-12-13-23-25(16-22)35-28(32)24(17-31)27(23)19-5-4-6-21(30)15-19/h4-16,27H,32H2,1-3H3/b14-9+.
What are the key properties of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate?
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 529.43 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 19121696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).