[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate

C31H32N2O4 — CID 19120855

IUPAC[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H32N2O4/c1-5-6-17-35-26-10-8-7-9-24(26)30(34)36-22-15-16-23-27(18-22)37-29(33)25(19-32)28(23)20-11-13-21(14-12-20)31(2,3)4/h7-16,18,28H,5-6,17,33H2,1-4H3
InChIKeyLQXLYSRGGRECJY-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.60
Rot. Bonds7

About [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate

[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate (PubChem CID 19120855) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
PubChem CID19120855
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H32N2O4/c1-5-6-17-35-26-10-8-7-9-24(26)30(34)36-22-15-16-23-27(18-22)37-29(33)25(19-32)28(23)20-11-13-21(14-12-20)31(2,3)4/h7-16,18,28H,5-6,17,33H2,1-4H3
InChIKeyLQXLYSRGGRECJY-UHFFFAOYSA-N
XLogP6.60
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120775
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
CID 19126126
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19124863
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
CID 19124761
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-butoxybenzoate
CID 19127326
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
CID 19121188
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate?
The IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate (CID 19120855) is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate.
What is the SMILES notation for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate?
The canonical SMILES for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate is CCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate?
The InChIKey is LQXLYSRGGRECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-5-6-17-35-26-10-8-7-9-24(26)30(34)36-22-15-16-23-27(18-22)37-29(33)25(19-32)28(23)20-11-13-21(14-12-20)31(2,3)4/h7-16,18,28H,5-6,17,33H2,1-4H3.
What are the key properties of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate?
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate has a molecular weight of 496.61 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate is sourced from PubChem (CID 19120855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).