2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate

C51H40N2O10 — CID 160726685

IUPAC2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc3cc(O)ccc3c2)cc1.O=C(Cc1ccc(Oc2ccc3cc(O)ccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H21NO5.C25H19NO5/c1-31-26(30)23-4-2-3-5-24(23)27-25(29)14-17-6-11-21(12-7-17)32-22-13-9-18-15-20(28)10-8-19(18)16-22;27-19-9-7-18-15-21(12-8-17(18)14-19)31-20-10-5-16(6-11-20)13-24(28)26-23-4-2-1-3-22(23)25(29)30/h2-13,15-16,28H,14H2,1H3,(H,27,29);1-12,14-15,27H,13H2,(H,26,28)(H,29,30)
InChIKeyRTUNADQRVHLHNZ-UHFFFAOYSA-N
MW840.88 g/mol
LogP10.52
Rot. Bonds12

About 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate

2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate (PubChem CID 160726685) has the molecular formula C51H40N2O10 and a molecular weight of 840.88 g/mol. Its IUPAC name is 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate
PubChem CID160726685
Molecular FormulaC51H40N2O10
Molecular Weight840.88 g/mol
Exact Mass840.27
IUPAC Name2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc3cc(O)ccc3c2)cc1.O=C(Cc1ccc(Oc2ccc3cc(O)ccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H21NO5.C25H19NO5/c1-31-26(30)23-4-2-3-5-24(23)27-25(29)14-17-6-11-21(12-7-17)32-22-13-9-18-15-20(28)10-8-19(18)16-22;27-19-9-7-18-15-21(12-8-17(18)14-19)31-20-10-5-16(6-11-20)13-24(28)26-23-4-2-1-3-22(23)25(29)30/h2-13,15-16,28H,14H2,1H3,(H,27,29);1-12,14-15,27H,13H2,(H,26,28)(H,29,30)
InChIKeyRTUNADQRVHLHNZ-UHFFFAOYSA-N
XLogP10.52
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.88
LogP ≤ 510.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]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 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate
CID 54475401
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 22484871
5-hydroxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
CID 578470
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
cyclohexanol;methyl 2-[[2-[4-(4-cyclohexyloxyphenoxy)phenyl]acetyl]amino]benzoate;methyl 2-[[2-[4-(4-hydroxyphenoxy)phenyl]acetyl]amino]benzoate
CID 158092744
methyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602820
methyl 2-[[2-[6-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602830
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602840
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602823

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate?
The IUPAC name of 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate (CID 160726685) is 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate.
What is the SMILES notation for 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate?
The canonical SMILES for 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc3cc(O)ccc3c2)cc1.O=C(Cc1ccc(Oc2ccc3cc(O)ccc3c2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate?
The InChIKey is RTUNADQRVHLHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5.C25H19NO5/c1-31-26(30)23-4-2-3-5-24(23)27-25(29)14-17-6-11-21(12-7-17)32-22-13-9-18-15-20(28)10-8-19(18)16-22;27-19-9-7-18-15-21(12-8-17(18)14-19)31-20-10-5-16(6-11-20)13-24(28)26-23-4-2-1-3-22(23)25(29)30/h2-13,15-16,28H,14H2,1H3,(H,27,29);1-12,14-15,27H,13H2,(H,26,28)(H,29,30).
What are the key properties of 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate?
2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate has a molecular weight of 840.88 g/mol, XLogP of 10.52, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate is sourced from PubChem (CID 160726685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).