propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate

C25H25NO5 — CID 89441745

IUPACpropan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C)c(C(=O)c2ccc(N)cc2)cc1OCc1ccccc1
InChIInChI=1S/C25H25NO5/c1-16(2)31-25(28)21-14-22(29-3)23(30-15-17-7-5-4-6-8-17)13-20(21)24(27)18-9-11-19(26)12-10-18/h4-14,16H,15,26H2,1-3H3
InChIKeyXNCPKRXSCRAVDJ-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.65
Rot. Bonds8

About propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate

propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate (PubChem CID 89441745) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate
PubChem CID89441745
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namepropan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C)c(C(=O)c2ccc(N)cc2)cc1OCc1ccccc1
InChIInChI=1S/C25H25NO5/c1-16(2)31-25(28)21-14-22(29-3)23(30-15-17-7-5-4-6-8-17)13-20(21)24(27)18-9-11-19(26)12-10-18/h4-14,16H,15,26H2,1-3H3
InChIKeyXNCPKRXSCRAVDJ-UHFFFAOYSA-N
XLogP4.65
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-methoxy-2-(1,2-oxazole-5-carbonyl)-4-phenylmethoxybenzoate
CID 58345544
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740
3-methoxy-4-phenylmethoxyaniline
CID 27226
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285
prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate
CID 167352804
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate (CID 89441745) is propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OC(C)C)c(C(=O)c2ccc(N)cc2)cc1OCc1ccccc1.
What is the InChIKey of propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate?
The InChIKey is XNCPKRXSCRAVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16(2)31-25(28)21-14-22(29-3)23(30-15-17-7-5-4-6-8-17)13-20(21)24(27)18-9-11-19(26)12-10-18/h4-14,16H,15,26H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate?
propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate has a molecular weight of 419.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 89441745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).