[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate

C31H31BrN2O5 — CID 19125751

IUPAC[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESCCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C31H31BrN2O5/c1-2-3-4-5-6-17-36-23-11-7-21(8-12-23)30-26-16-15-25(18-28(26)39-31(34)27(30)19-33)38-29(35)20-37-24-13-9-22(32)10-14-24/h7-16,18,30H,2-6,17,20,34H2,1H3
InChIKeyFSXHBADZKXNTGJ-UHFFFAOYSA-N
MW591.50 g/mol
LogP7.00
Rot. Bonds12

About [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate

[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (PubChem CID 19125751) has the molecular formula C31H31BrN2O5 and a molecular weight of 591.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
PubChem CID19125751
Molecular FormulaC31H31BrN2O5
Molecular Weight591.50 g/mol
Exact Mass590.14
IUPAC Name[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESCCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Br)cc4)ccc32)cc1
InChIInChI=1S/C31H31BrN2O5/c1-2-3-4-5-6-17-36-23-11-7-21(8-12-23)30-26-16-15-25(18-28(26)39-31(34)27(30)19-33)38-29(35)20-37-24-13-9-22(32)10-14-24/h7-16,18,30H,2-6,17,20,34H2,1H3
InChIKeyFSXHBADZKXNTGJ-UHFFFAOYSA-N
XLogP7.00
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19125617
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19124316
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19125595
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121706
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (CID 19125751) is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Br)cc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is FSXHBADZKXNTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN2O5/c1-2-3-4-5-6-17-36-23-11-7-21(8-12-23)30-26-16-15-25(18-28(26)39-31(34)27(30)19-33)38-29(35)20-37-24-13-9-22(32)10-14-24/h7-16,18,30H,2-6,17,20,34H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 591.50 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 19125751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).