[3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate

C24H21N3O5 — CID 1162385

IUPAC[3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H21N3O5/c1-29-20-11-15(12-21(30-2)22(20)31-3)24(28)32-17-8-6-7-16(13-17)27-23-18-9-4-5-10-19(18)25-14-26-23/h4-14H,1-3H3,(H,25,26,27)
InChIKeyZTBRBKQPRFUXRC-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.62
Rot. Bonds7

About [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate

[3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 1162385) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate
PubChem CID1162385
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc(OC)c1OC
InChIInChI=1S/C24H21N3O5/c1-29-20-11-15(12-21(30-2)22(20)31-3)24(28)32-17-8-6-7-16(13-17)27-23-18-9-4-5-10-19(18)25-14-26-23/h4-14H,1-3H3,(H,25,26,27)
InChIKeyZTBRBKQPRFUXRC-UHFFFAOYSA-N
XLogP4.62
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate (CID 1162385) is [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc(OC)c1OC.
What is the InChIKey of [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ZTBRBKQPRFUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-29-20-11-15(12-21(30-2)22(20)31-3)24(28)32-17-8-6-7-16(13-17)27-23-18-9-4-5-10-19(18)25-14-26-23/h4-14H,1-3H3,(H,25,26,27).
What are the key properties of [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate?
[3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 431.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(quinazolin-4-ylamino)phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 1162385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).