2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid

C42H40N2O6 — CID 176753483

IUPAC2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(C(=O)O)c6C)cc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C42H40N2O6/c1-27-4-9-34(10-5-27)41(46)44-24-22-37(23-25-44)50-36-17-7-30(8-18-36)26-49-35-19-15-32(16-20-35)31-11-13-33(14-12-31)40(45)43-38-21-6-28(2)39(29(38)3)42(47)48/h4-21,37H,22-26H2,1-3H3,(H,43,45)(H,47,48)
InChIKeyNMPVRWRUPMLKNL-UHFFFAOYSA-N
MW668.79 g/mol
LogP8.49
Rot. Bonds10

About 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid

2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid (PubChem CID 176753483) has the molecular formula C42H40N2O6 and a molecular weight of 668.79 g/mol. Its IUPAC name is 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid
PubChem CID176753483
Molecular FormulaC42H40N2O6
Molecular Weight668.79 g/mol
Exact Mass668.29
IUPAC Name2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(C(=O)O)c6C)cc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C42H40N2O6/c1-27-4-9-34(10-5-27)41(46)44-24-22-37(23-25-44)50-36-17-7-30(8-18-36)26-49-35-19-15-32(16-20-35)31-11-13-33(14-12-31)40(45)43-38-21-6-28(2)39(29(38)3)42(47)48/h4-21,37H,22-26H2,1-3H3,(H,43,45)(H,47,48)
InChIKeyNMPVRWRUPMLKNL-UHFFFAOYSA-N
XLogP8.49
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788490
4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-N-[4-methyl-3-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 176788545
N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788593
tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 177072963
N-[5-(dipropylamino)-3-pyridinyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788547
4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]benzamide
CID 176788497
N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788478
N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176753487
N-[4-methoxy-3-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788501
methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate
CID 176788550
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid (CID 176753483) is 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid is Cc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(C(=O)O)c6C)cc5)cc4)cc3)CC2)cc1.
What is the InChIKey of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
The InChIKey is NMPVRWRUPMLKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O6/c1-27-4-9-34(10-5-27)41(46)44-24-22-37(23-25-44)50-36-17-7-30(8-18-36)26-49-35-19-15-32(16-20-35)31-11-13-33(14-12-31)40(45)43-38-21-6-28(2)39(29(38)3)42(47)48/h4-21,37H,22-26H2,1-3H3,(H,43,45)(H,47,48).
What are the key properties of 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid?
2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid has a molecular weight of 668.79 g/mol, XLogP of 8.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 176753483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).