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

C17H13Cl6NO5 — CID 98118238

IUPAC(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c1
InChIInChI=1S/C17H13Cl6NO5/c1-28-6-3-4-8(29-2)7(5-6)24-13(25)9-10(14(26)27)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-5,9-10H,1-2H3,(H,24,25)(H,26,27)/t9-,10+,15-,16-/m0/s1
InChIKeyAOUJGQLGEAZILY-UIHHKEIPSA-N
MW524.01 g/mol
LogP4.80
Rot. Bonds5

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

(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98118238) has the molecular formula C17H13Cl6NO5 and a molecular weight of 524.01 g/mol. Its IUPAC name is (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98118238
Molecular FormulaC17H13Cl6NO5
Molecular Weight524.01 g/mol
Exact Mass520.89
IUPAC Name(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c1
InChIInChI=1S/C17H13Cl6NO5/c1-28-6-3-4-8(29-2)7(5-6)24-13(25)9-10(14(26)27)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-5,9-10H,1-2H3,(H,24,25)(H,26,27)/t9-,10+,15-,16-/m0/s1
InChIKeyAOUJGQLGEAZILY-UIHHKEIPSA-N
XLogP4.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

cis-(1S,2R)-2-[(2,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320591
(1R,2R,3R,4S)-3-[(2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1221065
(1R,2S,3S,4R)-3-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126380543
2-amino-N-(2,5-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 114997065
3-[(2-methoxy-5-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836891
3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 95390850
N-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112520928
3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762402
3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134118142
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)-2-methylpropanamide
CID 3657024
3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 5149816

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98118238) is (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(OC)c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)=C(Cl)[C@]2(Cl)C3(Cl)Cl)c1.
What is the InChIKey of (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AOUJGQLGEAZILY-UIHHKEIPSA-N. The full InChI is InChI=1S/C17H13Cl6NO5/c1-28-6-3-4-8(29-2)7(5-6)24-13(25)9-10(14(26)27)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-5,9-10H,1-2H3,(H,24,25)(H,26,27)/t9-,10+,15-,16-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 524.01 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98118238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).