2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid

C31H36N2O2 — CID 155134733

IUPAC2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid
SMILESCC12CC3CC(C)(C1)CC(C1C=CC(Nc4ccc(Nc5ccccc5C(=O)O)cc4)=CC1)(C3)C2
InChIInChI=1S/C31H36N2O2/c1-29-15-21-16-30(2,18-29)20-31(17-21,19-29)22-7-9-23(10-8-22)32-24-11-13-25(14-12-24)33-27-6-4-3-5-26(27)28(34)35/h3-7,9-14,21-22,32-33H,8,15-20H2,1-2H3,(H,34,35)
InChIKeyFRKAHEDFASVSEG-UHFFFAOYSA-N
MW468.64 g/mol
LogP8.00
Rot. Bonds6

About 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid

2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid (PubChem CID 155134733) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid
PubChem CID155134733
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid
SMILESCC12CC3CC(C)(C1)CC(C1C=CC(Nc4ccc(Nc5ccccc5C(=O)O)cc4)=CC1)(C3)C2
InChIInChI=1S/C31H36N2O2/c1-29-15-21-16-30(2,18-29)20-31(17-21,19-29)22-7-9-23(10-8-22)32-24-11-13-25(14-12-24)33-27-6-4-3-5-26(27)28(34)35/h3-7,9-14,21-22,32-33H,8,15-20H2,1-2H3,(H,34,35)
InChIKeyFRKAHEDFASVSEG-UHFFFAOYSA-N
XLogP8.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid?
The IUPAC name of 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid (CID 155134733) is 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid?
The canonical SMILES for 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid is CC12CC3CC(C)(C1)CC(C1C=CC(Nc4ccc(Nc5ccccc5C(=O)O)cc4)=CC1)(C3)C2.
What is the InChIKey of 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid?
The InChIKey is FRKAHEDFASVSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-29-15-21-16-30(2,18-29)20-31(17-21,19-29)22-7-9-23(10-8-22)32-24-11-13-25(14-12-24)33-27-6-4-3-5-26(27)28(34)35/h3-7,9-14,21-22,32-33H,8,15-20H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid?
2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid has a molecular weight of 468.64 g/mol, XLogP of 8.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,5-dimethyl-1-adamantyl)cyclohexa-1,5-dien-1-yl]amino]anilino]benzoic acid is sourced from PubChem (CID 155134733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).