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

C28H24N2O6 — CID 19123446

IUPAC[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4)ccc32)cc(OC)c1OC
InChIInChI=1S/C28H24N2O6/c1-32-23-13-18(14-24(33-2)27(23)34-3)26-20-11-10-19(15-22(20)36-28(30)21(26)16-29)35-25(31)12-9-17-7-5-4-6-8-17/h4-15,26H,30H2,1-3H3/b12-9+
InChIKeyBAJCWVBGVYOJAL-FMIVXFBMSA-N
MW484.51 g/mol
LogP4.55
Rot. Bonds7

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

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 19123446) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID19123446
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4)ccc32)cc(OC)c1OC
InChIInChI=1S/C28H24N2O6/c1-32-23-13-18(14-24(33-2)27(23)34-3)26-20-11-10-19(15-22(20)36-28(30)21(26)16-29)35-25(31)12-9-17-7-5-4-6-8-17/h4-15,26H,30H2,1-3H3/b12-9+
InChIKeyBAJCWVBGVYOJAL-FMIVXFBMSA-N
XLogP4.55
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19123123
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19121934
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19122725
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19122962
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19123613
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19123466
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121368
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121766
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19126968

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate (CID 19123446) is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4)ccc32)cc(OC)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is BAJCWVBGVYOJAL-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-32-23-13-18(14-24(33-2)27(23)34-3)26-20-11-10-19(15-22(20)36-28(30)21(26)16-29)35-25(31)12-9-17-7-5-4-6-8-17/h4-15,26H,30H2,1-3H3/b12-9+.
What are the key properties of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate?
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 484.51 g/mol, XLogP of 4.55, 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-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 19123446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).