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

C31H32N2O5 — CID 19124519

IUPAC[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCCCC)c1
InChIInChI=1S/C31H32N2O5/c1-3-5-16-35-22-11-9-10-21(18-22)31(34)37-23-14-15-25-28(19-23)38-30(33)26(20-32)29(25)24-12-7-8-13-27(24)36-17-6-4-2/h7-15,18-19,29H,3-6,16-17,33H2,1-2H3
InChIKeySJOCGJBCZYCXQP-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.48
Rot. Bonds11

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

[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate (PubChem CID 19124519) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
PubChem CID19124519
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCCCC)c1
InChIInChI=1S/C31H32N2O5/c1-3-5-16-35-22-11-9-10-21(18-22)31(34)37-23-14-15-25-28(19-23)38-30(33)26(20-32)29(25)24-12-7-8-13-27(24)36-17-6-4-2/h7-15,18-19,29H,3-6,16-17,33H2,1-2H3
InChIKeySJOCGJBCZYCXQP-UHFFFAOYSA-N
XLogP6.48
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.48
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-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
CID 19122601
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
CID 19125079
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19129009
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19124918
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate?
The IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate (CID 19124519) is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate.
What is the SMILES notation for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate?
The canonical SMILES for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate is CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCCCC)c1.
What is the InChIKey of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate?
The InChIKey is SJOCGJBCZYCXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-3-5-16-35-22-11-9-10-21(18-22)31(34)37-23-14-15-25-28(19-23)38-30(33)26(20-32)29(25)24-12-7-8-13-27(24)36-17-6-4-2/h7-15,18-19,29H,3-6,16-17,33H2,1-2H3.
What are the key properties of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate?
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate has a molecular weight of 512.61 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate is sourced from PubChem (CID 19124519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).