[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate

C26H21FN2O6 — CID 19123432

IUPAC[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(F)cc4)ccc32)cc(OC)c1OC
InChIInChI=1S/C26H21FN2O6/c1-31-21-10-15(11-22(32-2)24(21)33-3)23-18-9-8-17(12-20(18)35-25(29)19(23)13-28)34-26(30)14-4-6-16(27)7-5-14/h4-12,23H,29H2,1-3H3
InChIKeyGQBNDZKPMARWOY-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.29
Rot. Bonds6

About [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate (PubChem CID 19123432) has the molecular formula C26H21FN2O6 and a molecular weight of 476.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
PubChem CID19123432
Molecular FormulaC26H21FN2O6
Molecular Weight476.46 g/mol
Exact Mass476.14
IUPAC Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(F)cc4)ccc32)cc(OC)c1OC
InChIInChI=1S/C26H21FN2O6/c1-31-21-10-15(11-22(32-2)24(21)33-3)23-18-9-8-17(12-20(18)35-25(29)19(23)13-28)34-26(30)14-4-6-16(27)7-5-14/h4-12,23H,29H2,1-3H3
InChIKeyGQBNDZKPMARWOY-UHFFFAOYSA-N
XLogP4.29
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
CID 19123465
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124413
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19120819
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate
CID 19127261
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126948
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19123466
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124173
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate (CID 19123432) is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(F)cc4)ccc32)cc(OC)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate?
The InChIKey is GQBNDZKPMARWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O6/c1-31-21-10-15(11-22(32-2)24(21)33-3)23-18-9-8-17(12-20(18)35-25(29)19(23)13-28)34-26(30)14-4-6-16(27)7-5-14/h4-12,23H,29H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate?
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate has a molecular weight of 476.46 g/mol, XLogP of 4.29, 6 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-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate is sourced from PubChem (CID 19123432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).