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

C28H25FN2O4 — CID 19125401

IUPAC[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
SMILESCCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4F)ccc32)c1
InChIInChI=1S/C28H25FN2O4/c1-2-3-6-14-33-19-9-7-8-18(15-19)26-22-13-12-20(16-25(22)35-27(31)23(26)17-30)34-28(32)21-10-4-5-11-24(21)29/h4-5,7-13,15-16,26H,2-3,6,14,31H2,1H3
InChIKeyBVXAPHQWBGEAST-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.83
Rot. Bonds8

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

[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate (PubChem CID 19125401) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
PubChem CID19125401
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Name[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
SMILESCCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4F)ccc32)c1
InChIInChI=1S/C28H25FN2O4/c1-2-3-6-14-33-19-9-7-8-18(15-19)26-22-13-12-20(16-25(22)35-27(31)23(26)17-30)34-28(32)21-10-4-5-11-24(21)29/h4-5,7-13,15-16,26H,2-3,6,14,31H2,1H3
InChIKeyBVXAPHQWBGEAST-UHFFFAOYSA-N
XLogP5.83
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.83
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-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
CID 19124761
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
CID 19126518
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19125418
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
CID 19126755
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate (CID 19125401) is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate is CCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4F)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
The InChIKey is BVXAPHQWBGEAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-2-3-6-14-33-19-9-7-8-18(15-19)26-22-13-12-20(16-25(22)35-27(31)23(26)17-30)34-28(32)21-10-4-5-11-24(21)29/h4-5,7-13,15-16,26H,2-3,6,14,31H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate has a molecular weight of 472.52 g/mol, XLogP of 5.83, 8 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-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate is sourced from PubChem (CID 19125401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).