[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate

C29H27FN2O5 — CID 19124761

IUPAC[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4F)ccc32)cc1OCC
InChIInChI=1S/C29H27FN2O5/c1-3-5-14-35-24-13-10-18(15-26(24)34-4-2)27-21-12-11-19(16-25(21)37-28(32)22(27)17-31)36-29(33)20-8-6-7-9-23(20)30/h6-13,15-16,27H,3-5,14,32H2,1-2H3
InChIKeyGPENNAAUBHVLFC-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.84
Rot. Bonds9

About [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate

[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate (PubChem CID 19124761) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
PubChem CID19124761
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4F)ccc32)cc1OCC
InChIInChI=1S/C29H27FN2O5/c1-3-5-14-35-24-13-10-18(15-26(24)34-4-2)27-21-12-11-19(16-25(21)37-28(32)22(27)17-31)36-29(33)20-8-6-7-9-23(20)30/h6-13,15-16,27H,3-5,14,32H2,1-2H3
InChIKeyGPENNAAUBHVLFC-UHFFFAOYSA-N
XLogP5.84
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.84
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-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19123268
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19124918
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-butoxybenzoate
CID 19127326
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129132
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19124863
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120855
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
CID 19124904

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate?
The IUPAC name of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate (CID 19124761) is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate.
What is the SMILES notation for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate?
The canonical SMILES for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4F)ccc32)cc1OCC.
What is the InChIKey of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate?
The InChIKey is GPENNAAUBHVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-3-5-14-35-24-13-10-18(15-26(24)34-4-2)27-21-12-11-19(16-25(21)37-28(32)22(27)17-31)36-29(33)20-8-6-7-9-23(20)30/h6-13,15-16,27H,3-5,14,32H2,1-2H3.
What are the key properties of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate?
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate has a molecular weight of 502.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate is sourced from PubChem (CID 19124761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).