[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate

C31H32N2O5 — CID 19125617

IUPAC[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(C)cccc4C)ccc32)cc1
InChIInChI=1S/C31H32N2O5/c1-4-5-6-16-35-23-12-10-22(11-13-23)29-25-15-14-24(17-27(25)38-31(33)26(29)18-32)37-28(34)19-36-30-20(2)8-7-9-21(30)3/h7-15,17,29H,4-6,16,19,33H2,1-3H3
InChIKeySCXHCFCMSGBJCM-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.08
Rot. Bonds10

About [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 19125617) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID19125617
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(C)cccc4C)ccc32)cc1
InChIInChI=1S/C31H32N2O5/c1-4-5-6-16-35-23-12-10-22(11-13-23)29-25-15-14-24(17-27(25)38-31(33)26(29)18-32)37-28(34)19-36-30-20(2)8-7-9-21(30)3/h7-15,17,29H,4-6,16,19,33H2,1-3H3
InChIKeySCXHCFCMSGBJCM-UHFFFAOYSA-N
XLogP6.08
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.08
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-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate
CID 19124579
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123317
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19126257
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19125595
[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19124316
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19123297
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19125714

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate (CID 19125617) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(C)cccc4C)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is SCXHCFCMSGBJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-4-5-6-16-35-23-12-10-22(11-13-23)29-25-15-14-24(17-27(25)38-31(33)26(29)18-32)37-28(34)19-36-30-20(2)8-7-9-21(30)3/h7-15,17,29H,4-6,16,19,33H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate?
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 512.61 g/mol, XLogP of 6.08, 10 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-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 19125617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).