[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate

C33H27FN2O5 — CID 19126755

IUPAC[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3F)c2)c1
InChIInChI=1S/C33H27FN2O5/c1-2-15-38-24-10-6-9-22(17-24)33(37)40-26-13-14-27-30(18-26)41-32(36)28(19-35)31(27)21-8-5-11-25(16-21)39-20-23-7-3-4-12-29(23)34/h3-14,16-18,31H,2,15,20,36H2,1H3
InChIKeyKXFAWFYTCJHHEM-UHFFFAOYSA-N
MW550.59 g/mol
LogP6.63
Rot. Bonds9

About [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate

[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate (PubChem CID 19126755) has the molecular formula C33H27FN2O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
PubChem CID19126755
Molecular FormulaC33H27FN2O5
Molecular Weight550.59 g/mol
Exact Mass550.19
IUPAC Name[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3F)c2)c1
InChIInChI=1S/C33H27FN2O5/c1-2-15-38-24-10-6-9-22(17-24)33(37)40-26-13-14-27-30(18-26)41-32(36)28(19-35)31(27)21-8-5-11-25(16-21)39-20-23-7-3-4-12-29(23)34/h3-14,16-18,31H,2,15,20,36H2,1H3
InChIKeyKXFAWFYTCJHHEM-UHFFFAOYSA-N
XLogP6.63
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19126195
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate
CID 19126179
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126726
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121404
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19126742
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19129791
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 19129745

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate (CID 19126755) is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate is CCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3F)c2)c1.
What is the InChIKey of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate?
The InChIKey is KXFAWFYTCJHHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O5/c1-2-15-38-24-10-6-9-22(17-24)33(37)40-26-13-14-27-30(18-26)41-32(36)28(19-35)31(27)21-8-5-11-25(16-21)39-20-23-7-3-4-12-29(23)34/h3-14,16-18,31H,2,15,20,36H2,1H3.
What are the key properties of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate?
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate has a molecular weight of 550.59 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate is sourced from PubChem (CID 19126755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).