[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate

C26H22N2O6 — CID 129365825

IUPAC[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H22N2O6/c1-30-17-6-4-5-16(11-17)26(29)33-18-8-9-19-22(13-18)34-25(28)20(14-27)24(19)15-7-10-21(31-2)23(12-15)32-3/h4-13,24H,28H2,1-3H3/t24-/m0/s1
InChIKeyNPUAWVQIHBJAHH-DEOSSOPVSA-N
MW458.47 g/mol
LogP4.15
Rot. Bonds6

About [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate

[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (PubChem CID 129365825) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
PubChem CID129365825
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H22N2O6/c1-30-17-6-4-5-16(11-17)26(29)33-18-8-9-19-22(13-18)34-25(28)20(14-27)24(19)15-7-10-21(31-2)23(12-15)32-3/h4-13,24H,28H2,1-3H3/t24-/m0/s1
InChIKeyNPUAWVQIHBJAHH-DEOSSOPVSA-N
XLogP4.15
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.15
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-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19122758
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
CID 19125079
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
CID 19123262
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19127154
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 139582535

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (CID 129365825) is [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The InChIKey is NPUAWVQIHBJAHH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-30-17-6-4-5-16(11-17)26(29)33-18-8-9-19-22(13-18)34-25(28)20(14-27)24(19)15-7-10-21(31-2)23(12-15)32-3/h4-13,24H,28H2,1-3H3/t24-/m0/s1.
What are the key properties of [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate has a molecular weight of 458.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 129365825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).