methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate

C27H30N3O5P — CID 70857417

IUPACmethyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCN(P)CC2)ccc1O
InChIInChI=1S/C27H30N3O5P/c1-34-27(33)22-9-7-20(19-5-3-2-4-6-19)17-24(22)28-26(32)23-18-21(8-10-25(23)31)35-16-15-29-11-13-30(36)14-12-29/h2-10,17-18,31H,11-16,36H2,1H3,(H,28,32)
InChIKeyAZOJOOXJYNDPQE-UHFFFAOYSA-N
MW507.53 g/mol
LogP3.88
Rot. Bonds8

About methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate

methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate (PubChem CID 70857417) has the molecular formula C27H30N3O5P and a molecular weight of 507.53 g/mol. Its IUPAC name is methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
PubChem CID70857417
Molecular FormulaC27H30N3O5P
Molecular Weight507.53 g/mol
Exact Mass507.19
IUPAC Namemethyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCN(P)CC2)ccc1O
InChIInChI=1S/C27H30N3O5P/c1-34-27(33)22-9-7-20(19-5-3-2-4-6-19)17-24(22)28-26(32)23-18-21(8-10-25(23)31)35-16-15-29-11-13-30(36)14-12-29/h2-10,17-18,31H,11-16,36H2,1H3,(H,28,32)
InChIKeyAZOJOOXJYNDPQE-UHFFFAOYSA-N
XLogP3.88
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
The IUPAC name of methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate (CID 70857417) is methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(OCCN2CCN(P)CC2)ccc1O.
What is the InChIKey of methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
The InChIKey is AZOJOOXJYNDPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3O5P/c1-34-27(33)22-9-7-20(19-5-3-2-4-6-19)17-24(22)28-26(32)23-18-21(8-10-25(23)31)35-16-15-29-11-13-30(36)14-12-29/h2-10,17-18,31H,11-16,36H2,1H3,(H,28,32).
What are the key properties of methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate?
methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate has a molecular weight of 507.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 70857417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).