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

C27H23N3O6 — CID 19122051

IUPAC[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O6/c1-2-3-13-34-23-10-5-4-9-21(23)27(31)35-19-11-12-20-24(15-19)36-26(29)22(16-28)25(20)17-7-6-8-18(14-17)30(32)33/h4-12,14-15,25H,2-3,13,29H2,1H3
InChIKeySNHSELKYMJROIS-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.21
Rot. Bonds8

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

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate (PubChem CID 19122051) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
PubChem CID19122051
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H23N3O6/c1-2-3-13-34-23-10-5-4-9-21(23)27(31)35-19-11-12-20-24(15-19)36-26(29)22(16-28)25(20)17-7-6-8-18(14-17)30(32)33/h4-12,14-15,25H,2-3,13,29H2,1H3
InChIKeySNHSELKYMJROIS-UHFFFAOYSA-N
XLogP5.21
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120855
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19125418
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[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-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19125815
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19125097
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate (CID 19122051) is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate is CCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
The InChIKey is SNHSELKYMJROIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-2-3-13-34-23-10-5-4-9-21(23)27(31)35-19-11-12-20-24(15-19)36-26(29)22(16-28)25(20)17-7-6-8-18(14-17)30(32)33/h4-12,14-15,25H,2-3,13,29H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate?
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate has a molecular weight of 485.50 g/mol, XLogP of 5.21, 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-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate is sourced from PubChem (CID 19122051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).