[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate

C32H34N2O5 — CID 19125643

IUPAC[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(CC)cc4)ccc32)cc1
InChIInChI=1S/C32H34N2O5/c1-4-6-7-18-36-24-14-10-23(11-15-24)30-27-17-16-26(19-29(27)39-31(34)28(30)20-33)38-32(35)21(3)37-25-12-8-22(5-2)9-13-25/h8-17,19,21,30H,4-7,18,34H2,1-3H3
InChIKeyQTNXZVALBHXNBK-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.41
Rot. Bonds11

About [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate (PubChem CID 19125643) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
PubChem CID19125643
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(CC)cc4)ccc32)cc1
InChIInChI=1S/C32H34N2O5/c1-4-6-7-18-36-24-14-10-23(11-15-24)30-27-17-16-26(19-29(27)39-31(34)28(30)20-33)38-32(35)21(3)37-25-12-8-22(5-2)9-13-25/h8-17,19,21,30H,4-7,18,34H2,1-3H3
InChIKeyQTNXZVALBHXNBK-UHFFFAOYSA-N
XLogP6.41
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.41
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-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19123307
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
CID 19123486
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19121229
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19123708
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
CID 19127242
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19129456
[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] 3,5-dichloro-4-methoxybenzoate
CID 19129406

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?
The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate (CID 19125643) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(CC)cc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?
The InChIKey is QTNXZVALBHXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-4-6-7-18-36-24-14-10-23(11-15-24)30-27-17-16-26(19-29(27)39-31(34)28(30)20-33)38-32(35)21(3)37-25-12-8-22(5-2)9-13-25/h8-17,19,21,30H,4-7,18,34H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate has a molecular weight of 526.63 g/mol, XLogP of 6.41, 11 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-(4-ethylphenoxy)propanoate is sourced from PubChem (CID 19125643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).