(1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C23H20ClNO4 — CID 124717092

IUPAC(1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClNO4/c24-18-3-1-2-4-19(18)29-13-7-5-12(6-8-13)25-22(26)20-14-9-10-15(17-11-16(14)17)21(20)23(27)28/h1-10,14-17,20-21H,11H2,(H,25,26)(H,27,28)/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyVWUDQRBJMAYMFX-OPLYSGQSSA-N
MW409.87 g/mol
LogP4.84
Rot. Bonds5

About (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 124717092) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID124717092
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name(1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClNO4/c24-18-3-1-2-4-19(18)29-13-7-5-12(6-8-13)25-22(26)20-14-9-10-15(17-11-16(14)17)21(20)23(27)28/h1-10,14-17,20-21H,11H2,(H,25,26)(H,27,28)/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyVWUDQRBJMAYMFX-OPLYSGQSSA-N
XLogP4.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(1R,2S,4S,5R,6S,7R)-7-[[4-(2-methoxyphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98280482
(1S,2R,4R,5S,6R,7R)-7-[[4-(4-methylphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124763086
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387
(1S,2S,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757
(1S,2R,4R,5S,6R,7R)-7-[(4-ethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124714933
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124714036
(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269766
(1R,2S,4S,5R,6S,7R)-7-[(4-ethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188845
(1R,2S,4S,5R,6S,7S)-7-[(3-chloro-2-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98094328
(1S,2S,4S,5R,6S,7S)-7-[(3,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188255
(2S,4S)-N-[4-(2-chlorophenoxy)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619213

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 124717092) is (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is VWUDQRBJMAYMFX-OPLYSGQSSA-N. The full InChI is InChI=1S/C23H20ClNO4/c24-18-3-1-2-4-19(18)29-13-7-5-12(6-8-13)25-22(26)20-14-9-10-15(17-11-16(14)17)21(20)23(27)28/h1-10,14-17,20-21H,11H2,(H,25,26)(H,27,28)/t14-,15-,16-,17-,20+,21+/m0/s1.
What are the key properties of (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 409.87 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,6R,7R)-7-[[4-(2-chlorophenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 124717092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).