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

C27H24N2O6 — CID 19122758

IUPAC[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
SMILESCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H24N2O6/c1-4-33-18-7-5-6-17(12-18)27(30)34-19-9-10-20-23(14-19)35-26(29)21(15-28)25(20)16-8-11-22(31-2)24(13-16)32-3/h5-14,25H,4,29H2,1-3H3
InChIKeyXPBOIDNYTDNATA-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.54
Rot. Bonds7

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

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate (PubChem CID 19122758) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
PubChem CID19122758
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
SMILESCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H24N2O6/c1-4-33-18-7-5-6-17(12-18)27(30)34-19-9-10-20-23(14-19)35-26(29)21(15-28)25(20)16-8-11-22(31-2)24(13-16)32-3/h5-14,25H,4,29H2,1-3H3
InChIKeyXPBOIDNYTDNATA-UHFFFAOYSA-N
XLogP4.54
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.54
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
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[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-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
CID 19125079
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
CID 19123262
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19124918
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19122967
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[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 [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate (CID 19122758) is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate is CCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate?
The InChIKey is XPBOIDNYTDNATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-4-33-18-7-5-6-17(12-18)27(30)34-19-9-10-20-23(14-19)35-26(29)21(15-28)25(20)16-8-11-22(31-2)24(13-16)32-3/h5-14,25H,4,29H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate?
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate has a molecular weight of 472.50 g/mol, XLogP of 4.54, 7 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-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate is sourced from PubChem (CID 19122758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).