[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate

C35H36N2O6 — CID 19129251

IUPAC[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
SMILESCCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(C)cc5c4C)ccc32)cc1OC
InChIInChI=1S/C35H36N2O6/c1-5-6-7-8-9-16-40-29-15-11-23(18-31(29)39-4)32-25-13-12-24(19-30(25)43-34(37)27(32)20-36)41-35(38)33-22(3)26-17-21(2)10-14-28(26)42-33/h10-15,17-19,32H,5-9,16,37H2,1-4H3
InChIKeyPDEHDFCVCUOQFZ-UHFFFAOYSA-N
MW580.68 g/mol
LogP7.84
Rot. Bonds11

About [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 19129251) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
PubChem CID19129251
Molecular FormulaC35H36N2O6
Molecular Weight580.68 g/mol
Exact Mass580.26
IUPAC Name[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
SMILESCCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(C)cc5c4C)ccc32)cc1OC
InChIInChI=1S/C35H36N2O6/c1-5-6-7-8-9-16-40-29-15-11-23(18-31(29)39-4)32-25-13-12-24(19-30(25)43-34(37)27(32)20-36)41-35(38)33-22(3)26-17-21(2)10-14-28(26)42-33/h10-15,17-19,32H,5-9,16,37H2,1-4H3
InChIKeyPDEHDFCVCUOQFZ-UHFFFAOYSA-N
XLogP7.84
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128684
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19128707
[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129131
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19128915
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19128675
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129491
[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19124316
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
CID 19123262
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129146
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128618
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19129812
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19129813

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate (CID 19129251) is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(C)cc5c4C)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
The InChIKey is PDEHDFCVCUOQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-5-6-7-8-9-16-40-29-15-11-23(18-31(29)39-4)32-25-13-12-24(19-30(25)43-34(37)27(32)20-36)41-35(38)33-22(3)26-17-21(2)10-14-28(26)42-33/h10-15,17-19,32H,5-9,16,37H2,1-4H3.
What are the key properties of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 7.84, 11 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-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).