[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate

C30H30N2O6 — CID 19120819

IUPAC[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H30N2O6/c1-30(2,3)19-9-7-17(8-10-19)26-21-12-11-20(15-23(21)38-28(32)22(26)16-31)37-29(33)18-13-24(34-4)27(36-6)25(14-18)35-5/h7-15,26H,32H2,1-6H3
InChIKeyDWSDMQDUNVLMFK-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.45
Rot. Bonds6

About [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate

[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate (PubChem CID 19120819) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
PubChem CID19120819
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H30N2O6/c1-30(2,3)19-9-7-17(8-10-19)26-21-12-11-20(15-23(21)38-28(32)22(26)16-31)37-29(33)18-13-24(34-4)27(36-6)25(14-18)35-5/h7-15,26H,32H2,1-6H3
InChIKeyDWSDMQDUNVLMFK-UHFFFAOYSA-N
XLogP5.45
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.45
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-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124413
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19122385
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124173
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19127967
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19123344
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
CID 19123465
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[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-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129046
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate (CID 19120819) is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is DWSDMQDUNVLMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-30(2,3)19-9-7-17(8-10-19)26-21-12-11-20(15-23(21)38-28(32)22(26)16-31)37-29(33)18-13-24(34-4)27(36-6)25(14-18)35-5/h7-15,26H,32H2,1-6H3.
What are the key properties of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 514.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 19120819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).