2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid

C31H33NO4 — CID 155697042

IUPAC2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NC(=O)c3ccc(Oc4ccccc4C(=O)O)cc3)cc1)C2
InChIInChI=1S/C31H33NO4/c1-20-15-21-17-22(16-20)19-31(2,18-21)24-9-11-25(12-10-24)32-29(33)23-7-13-26(14-8-23)36-28-6-4-3-5-27(28)30(34)35/h3-14,20-22H,15-19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyZOUCBDJRENUFIU-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.53
Rot. Bonds6

About 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid

2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid (PubChem CID 155697042) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid
PubChem CID155697042
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(NC(=O)c3ccc(Oc4ccccc4C(=O)O)cc3)cc1)C2
InChIInChI=1S/C31H33NO4/c1-20-15-21-17-22(16-20)19-31(2,18-21)24-9-11-25(12-10-24)32-29(33)23-7-13-26(14-8-23)36-28-6-4-3-5-27(28)30(34)35/h3-14,20-22H,15-19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyZOUCBDJRENUFIU-UHFFFAOYSA-N
XLogP7.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid?
The IUPAC name of 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid (CID 155697042) is 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid?
The canonical SMILES for 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid is CC1CC2CC(C1)CC(C)(c1ccc(NC(=O)c3ccc(Oc4ccccc4C(=O)O)cc3)cc1)C2.
What is the InChIKey of 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid?
The InChIKey is ZOUCBDJRENUFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-20-15-21-17-22(16-20)19-31(2,18-21)24-9-11-25(12-10-24)32-29(33)23-7-13-26(14-8-23)36-28-6-4-3-5-27(28)30(34)35/h3-14,20-22H,15-19H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid?
2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid has a molecular weight of 483.61 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid is sourced from PubChem (CID 155697042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).