2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid

C31H30N2O5 — CID 22484871

IUPAC2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
SMILESNC1CCC(Oc2ccc3cc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cc4)ccc3c2)CC1
InChIInChI=1S/C31H30N2O5/c32-23-9-15-25(16-10-23)38-27-14-8-21-18-26(13-7-22(21)19-27)37-24-11-5-20(6-12-24)17-30(34)33-29-4-2-1-3-28(29)31(35)36/h1-8,11-14,18-19,23,25H,9-10,15-17,32H2,(H,33,34)(H,35,36)
InChIKeyMAOOQSBRXYFIKF-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.16
Rot. Bonds8

About 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid

2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid (PubChem CID 22484871) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
PubChem CID22484871
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
SMILESNC1CCC(Oc2ccc3cc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cc4)ccc3c2)CC1
InChIInChI=1S/C31H30N2O5/c32-23-9-15-25(16-10-23)38-27-14-8-21-18-26(13-7-22(21)19-27)37-24-11-5-20(6-12-24)17-30(34)33-29-4-2-1-3-28(29)31(35)36/h1-8,11-14,18-19,23,25H,9-10,15-17,32H2,(H,33,34)(H,35,36)
InChIKeyMAOOQSBRXYFIKF-UHFFFAOYSA-N
XLogP6.16
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[6-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602417
2-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601942
2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601909
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
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601834
2-[[2-[6-[6-(2-cyclohexylethoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602380
2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601913

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid (CID 22484871) is 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid is NC1CCC(Oc2ccc3cc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cc4)ccc3c2)CC1.
What is the InChIKey of 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The InChIKey is MAOOQSBRXYFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c32-23-9-15-25(16-10-23)38-27-14-8-21-18-26(13-7-22(21)19-27)37-24-11-5-20(6-12-24)17-30(34)33-29-4-2-1-3-28(29)31(35)36/h1-8,11-14,18-19,23,25H,9-10,15-17,32H2,(H,33,34)(H,35,36).
What are the key properties of 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 22484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).