(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C22H20ClNO4 — CID 51706856

IUPAC(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C22H20ClNO4/c23-15-5-9-17(10-6-15)28-18-11-7-16(8-12-18)24-21(25)19-13-1-3-14(4-2-13)20(19)22(26)27/h1,3,5-14,19-20H,2,4H2,(H,24,25)(H,26,27)/t13-,14+,19-,20+/m1/s1
InChIKeyJMJXZVUNVBQREH-ITHTXLDVSA-N
MW397.86 g/mol
LogP4.98
Rot. Bonds5

About (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 51706856) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID51706856
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C22H20ClNO4/c23-15-5-9-17(10-6-15)28-18-11-7-16(8-12-18)24-21(25)19-13-1-3-14(4-2-13)20(19)22(26)27/h1,3,5-14,19-20H,2,4H2,(H,24,25)(H,26,27)/t13-,14+,19-,20+/m1/s1
InChIKeyJMJXZVUNVBQREH-ITHTXLDVSA-N
XLogP4.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,4R)-3-[[4-(difluoromethoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714467
(1R,2S,3R,4R)-3-(phenylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98524708
(1S,2S,3S,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100731817
(1R,2S,3R,4R)-3-[(4-propan-2-ylphenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294299
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1100687
N-[4-(4-chlorophenoxy)phenyl]tricyclo[4.1.0.02,4]heptane-5-carboxamide
CID 166367100
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
1-acetyl-N-[4-(4-chlorophenoxy)phenyl]piperidine-4-carboxamide
CID 6468150
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 51706856) is (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is JMJXZVUNVBQREH-ITHTXLDVSA-N. The full InChI is InChI=1S/C22H20ClNO4/c23-15-5-9-17(10-6-15)28-18-11-7-16(8-12-18)24-21(25)19-13-1-3-14(4-2-13)20(19)22(26)27/h1,3,5-14,19-20H,2,4H2,(H,24,25)(H,26,27)/t13-,14+,19-,20+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[4-(4-chlorophenoxy)phenyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 51706856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).