4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid

C36H39N3O5 — CID 151055921

IUPAC4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
SMILESCCCN1CCN(CCOc2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C36H39N3O5/c1-2-17-38-18-20-39(21-19-38)22-23-43-30-14-16-34(44-26-27-9-5-3-6-10-27)32(25-30)35(40)37-33-24-29(13-15-31(33)36(41)42)28-11-7-4-8-12-28/h3-16,24-25H,2,17-23,26H2,1H3,(H,37,40)(H,41,42)
InChIKeyMFCSRCKCUDEHEL-UHFFFAOYSA-N
MW593.72 g/mol
LogP6.29
Rot. Bonds13

About 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid

4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid (PubChem CID 151055921) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
PubChem CID151055921
Molecular FormulaC36H39N3O5
Molecular Weight593.72 g/mol
Exact Mass593.29
IUPAC Name4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
SMILESCCCN1CCN(CCOc2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1
InChIInChI=1S/C36H39N3O5/c1-2-17-38-18-20-39(21-19-38)22-23-43-30-14-16-34(44-26-27-9-5-3-6-10-27)32(25-30)35(40)37-33-24-29(13-15-31(33)36(41)42)28-11-7-4-8-12-28/h3-16,24-25H,2,17-23,26H2,1H3,(H,37,40)(H,41,42)
InChIKeyMFCSRCKCUDEHEL-UHFFFAOYSA-N
XLogP6.29
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
CID 87227391
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227143
methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 70857417
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 70857388
methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 58508939
methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
CID 70668649
5-(2-bromoethoxy)-2-phenylmethoxy-N-(3-phenylphenyl)benzamide
CID 141273565
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 174641134
2,5-bis(phenylmethoxy)-N-(2-piperidin-1-ylethyl)benzamide
CID 139616736

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid (CID 151055921) is 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid is CCCN1CCN(CCOc2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)O)c2)CC1.
What is the InChIKey of 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
The InChIKey is MFCSRCKCUDEHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O5/c1-2-17-38-18-20-39(21-19-38)22-23-43-30-14-16-34(44-26-27-9-5-3-6-10-27)32(25-30)35(40)37-33-24-29(13-15-31(33)36(41)42)28-11-7-4-8-12-28/h3-16,24-25H,2,17-23,26H2,1H3,(H,37,40)(H,41,42).
What are the key properties of 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid?
4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid has a molecular weight of 593.72 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 151055921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).