methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate

C27H27NO6 — CID 59212581

IUPACmethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
SMILESCCCc1c(OCc2cccc(C(=O)Nc3cccc(C(=O)OC)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H27NO6/c1-4-7-23-24(13-12-22(17(2)29)25(23)30)34-16-18-8-5-9-19(14-18)26(31)28-21-11-6-10-20(15-21)27(32)33-3/h5-6,8-15,30H,4,7,16H2,1-3H3,(H,28,31)
InChIKeyKQESFPSSGWXOPN-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.17
Rot. Bonds9

About methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate

methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate (PubChem CID 59212581) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
PubChem CID59212581
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Namemethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
SMILESCCCc1c(OCc2cccc(C(=O)Nc3cccc(C(=O)OC)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H27NO6/c1-4-7-23-24(13-12-22(17(2)29)25(23)30)34-16-18-8-5-9-19(14-18)26(31)28-21-11-6-10-20(15-21)27(32)33-3/h5-6,8-15,30H,4,7,16H2,1-3H3,(H,28,31)
InChIKeyKQESFPSSGWXOPN-UHFFFAOYSA-N
XLogP5.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089177
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
methyl 3-propylbenzoate
CID 12861009
methyl 4-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17230817
3-(methoxymethyl)-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 17471157
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
CID 109056644
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
CID 70597728
3-ethoxy-N-(3-hydroxyphenyl)-4-phenylmethoxybenzamide
CID 126089788
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate (CID 59212581) is methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate is CCCc1c(OCc2cccc(C(=O)Nc3cccc(C(=O)OC)c3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate?
The InChIKey is KQESFPSSGWXOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-4-7-23-24(13-12-22(17(2)29)25(23)30)34-16-18-8-5-9-19(14-18)26(31)28-21-11-6-10-20(15-21)27(32)33-3/h5-6,8-15,30H,4,7,16H2,1-3H3,(H,28,31).
What are the key properties of methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate?
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate has a molecular weight of 461.51 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 59212581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).