(1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H13Cl6NO4 — CID 98083700

IUPAC(1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl6NO4/c1-2-28-8-5-3-7(4-6-8)24-13(25)9-10(14(26)27)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-6,9-10H,2H2,1H3,(H,24,25)(H,26,27)/t9-,10-,15-,16-/m1/s1
InChIKeyXVWDYCAHQUAJMI-DJUAPZDMSA-N
MW508.01 g/mol
LogP5.19
Rot. Bonds5

About (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98083700) has the molecular formula C17H13Cl6NO4 and a molecular weight of 508.01 g/mol. Its IUPAC name is (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98083700
Molecular FormulaC17H13Cl6NO4
Molecular Weight508.01 g/mol
Exact Mass504.90
IUPAC Name(1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIInChI=1S/C17H13Cl6NO4/c1-2-28-8-5-3-7(4-6-8)24-13(25)9-10(14(26)27)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-6,9-10H,2H2,1H3,(H,24,25)(H,26,27)/t9-,10-,15-,16-/m1/s1
InChIKeyXVWDYCAHQUAJMI-DJUAPZDMSA-N
XLogP5.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98545500
(2S)-1-N,2-N-bis(4-ethoxyphenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 21177970
1-N-(4-chlorophenyl)-2-N-(4-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142941
(1S,2R,3S,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98101345
(1R,2R,3R,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1377474
N-(4-ethoxyphenyl)-2-hydrazinyl-2-oxoacetamide
CID 17349896
(2R,5S)-5-[(4-ethoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944299
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2838145
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
1-N-(2,3-dichlorophenyl)-2-N-(4-ethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143544
4-amino-N-(4-ethoxyphenyl)cyclopent-2-ene-1-carboxamide
CID 79211304

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98083700) is (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1.
What is the InChIKey of (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XVWDYCAHQUAJMI-DJUAPZDMSA-N. The full InChI is InChI=1S/C17H13Cl6NO4/c1-2-28-8-5-3-7(4-6-8)24-13(25)9-10(14(26)27)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-6,9-10H,2H2,1H3,(H,24,25)(H,26,27)/t9-,10-,15-,16-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 508.01 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-1,4,5,6,7,7-hexachloro-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98083700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).