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

C29H26N2O6 — CID 19124609

IUPAC[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H26N2O6/c1-3-4-15-35-24-8-6-5-7-22(24)29(33)36-20-13-14-21-25(16-20)37-27(31)23(17-30)26(21)18-9-11-19(12-10-18)28(32)34-2/h5-14,16,26H,3-4,15,31H2,1-2H3
InChIKeyARMRQVPJHWRQTI-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.09
Rot. Bonds8

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

[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate (PubChem CID 19124609) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
PubChem CID19124609
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(=O)OC)cc1
InChIInChI=1S/C29H26N2O6/c1-3-4-15-35-24-8-6-5-7-22(24)29(33)36-20-13-14-21-25(16-20)37-27(31)23(17-30)26(21)18-9-11-19(12-10-18)28(32)34-2/h5-14,16,26H,3-4,15,31H2,1-2H3
InChIKeyARMRQVPJHWRQTI-UHFFFAOYSA-N
XLogP5.09
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120855
[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
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[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
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-butoxybenzoate
CID 19127326
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
CID 19126126
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19123268
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
CID 19124761

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate (CID 19124609) is [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate is CCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(C(=O)OC)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
The InChIKey is ARMRQVPJHWRQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-3-4-15-35-24-8-6-5-7-22(24)29(33)36-20-13-14-21-25(16-20)37-27(31)23(17-30)26(21)18-9-11-19(12-10-18)28(32)34-2/h5-14,16,26H,3-4,15,31H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate has a molecular weight of 498.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate is sourced from PubChem (CID 19124609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).