(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate

C31H26N2O4 — CID 19122601

IUPAC(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)c1
InChIInChI=1S/C31H26N2O4/c1-2-3-16-35-22-11-6-10-21(17-22)31(34)36-23-14-15-26-28(18-23)37-30(33)27(19-32)29(26)25-13-7-9-20-8-4-5-12-24(20)25/h4-15,17-18,29H,2-3,16,33H2,1H3
InChIKeyGQPUWQQVNQSCAQ-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.46
Rot. Bonds7

About (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate

(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate (PubChem CID 19122601) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate.

Molecular Properties

Compound Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
PubChem CID19122601
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)c1
InChIInChI=1S/C31H26N2O4/c1-2-3-16-35-22-11-6-10-21(17-22)31(34)36-23-14-15-26-28(18-23)37-30(33)27(19-32)29(26)25-13-7-9-20-8-4-5-12-24(20)25/h4-15,17-18,29H,2-3,16,33H2,1H3
InChIKeyGQPUWQQVNQSCAQ-UHFFFAOYSA-N
XLogP6.46
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.46
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-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
CID 19122582
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121467
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19122919
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121404

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate?
The IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate (CID 19122601) is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate.
What is the SMILES notation for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate?
The canonical SMILES for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate is CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)c1.
What is the InChIKey of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate?
The InChIKey is GQPUWQQVNQSCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-2-3-16-35-22-11-6-10-21(17-22)31(34)36-23-14-15-26-28(18-23)37-30(33)27(19-32)29(26)25-13-7-9-20-8-4-5-12-24(20)25/h4-15,17-18,29H,2-3,16,33H2,1H3.
What are the key properties of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate?
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate has a molecular weight of 490.56 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate is sourced from PubChem (CID 19122601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).