(1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide

C26H19Cl2NO5 — CID 66600655

IUPAC(1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](c2ccccc2)O[C@]23[C@H](O)c4ccccc4[C@H]2OC(=O)[C@H]13
InChIInChI=1S/C26H19Cl2NO5/c27-17-11-10-14(12-18(17)28)29-24(31)19-20-25(32)33-23-16-9-5-4-8-15(16)22(30)26(20,23)34-21(19)13-6-2-1-3-7-13/h1-12,19-23,30H,(H,29,31)/t19-,20+,21-,22-,23-,26-/m1/s1
InChIKeySJCQIKMJLOJSKF-PVLBTEPASA-N
MW496.35 g/mol
LogP5.02
Rot. Bonds3

About (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide

(1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide (PubChem CID 66600655) has the molecular formula C26H19Cl2NO5 and a molecular weight of 496.35 g/mol. Its IUPAC name is (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
PubChem CID66600655
Molecular FormulaC26H19Cl2NO5
Molecular Weight496.35 g/mol
Exact Mass495.06
IUPAC Name(1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](c2ccccc2)O[C@]23[C@H](O)c4ccccc4[C@H]2OC(=O)[C@H]13
InChIInChI=1S/C26H19Cl2NO5/c27-17-11-10-14(12-18(17)28)29-24(31)19-20-25(32)33-23-16-9-5-4-8-15(16)22(30)26(20,23)34-21(19)13-6-2-1-3-7-13/h1-12,19-23,30H,(H,29,31)/t19-,20+,21-,22-,23-,26-/m1/s1
InChIKeySJCQIKMJLOJSKF-PVLBTEPASA-N
XLogP5.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide with MolForge

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Related Compounds

4'-[(4-bromo-3-chlorophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10304578
4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10166712
(1R,3S,6R,7S,9R)-N-(3,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726056
sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 101346256
N-(3,4-dichlorophenyl)-2-methyl-5-oxo-2-phenyloxolane-3-carboxamide
CID 134103282
(2S)-N-(3,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9071678
(1R,4R,6R,9R)-10,10-dichloro-N-(3,4-dichlorophenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 98229321
ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 58715488
(1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
CID 124780419
5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10282058
1-[amino(phenyl)methylidene]-3-(3,4-dichlorophenyl)urea
CID 125466393
(2S,3S)-N-(4-chlorophenyl)-5-oxo-2-phenyloxolane-3-carboxamide
CID 7301249

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The IUPAC name of (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide (CID 66600655) is (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide.
What is the SMILES notation for (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The canonical SMILES for (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](c2ccccc2)O[C@]23[C@H](O)c4ccccc4[C@H]2OC(=O)[C@H]13.
What is the InChIKey of (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
The InChIKey is SJCQIKMJLOJSKF-PVLBTEPASA-N. The full InChI is InChI=1S/C26H19Cl2NO5/c27-17-11-10-14(12-18(17)28)29-24(31)19-20-25(32)33-23-16-9-5-4-8-15(16)22(30)26(20,23)34-21(19)13-6-2-1-3-7-13/h1-12,19-23,30H,(H,29,31)/t19-,20+,21-,22-,23-,26-/m1/s1.
What are the key properties of (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide?
(1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide has a molecular weight of 496.35 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R,12R,13R,14S)-N-(3,4-dichlorophenyl)-2-hydroxy-11-oxo-14-phenyl-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide is sourced from PubChem (CID 66600655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).