ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate

C29H21Cl2NO8 — CID 58715488

IUPACethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C1[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(c2ccc(Cl)c(Cl)c2)OC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H21Cl2NO8/c1-2-37-28(36)23-22(27(35)32-15-8-10-20-21(12-15)39-13-38-20)24(14-7-9-18(30)19(31)11-14)40-29(23)25(33)16-5-3-4-6-17(16)26(29)34/h3-12,22-24H,2,13H2,1H3,(H,32,35)/t22-,23?,24?/m0/s1
InChIKeyLDQORNRDQRGVLC-BOMBAVFCSA-N
MW582.39 g/mol
LogP5.05
Rot. Bonds5

About ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate

ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate (PubChem CID 58715488) has the molecular formula C29H21Cl2NO8 and a molecular weight of 582.39 g/mol. Its IUPAC name is ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
PubChem CID58715488
Molecular FormulaC29H21Cl2NO8
Molecular Weight582.39 g/mol
Exact Mass581.06
IUPAC Nameethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C1[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(c2ccc(Cl)c(Cl)c2)OC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H21Cl2NO8/c1-2-37-28(36)23-22(27(35)32-15-8-10-20-21(12-15)39-13-38-20)24(14-7-9-18(30)19(31)11-14)40-29(23)25(33)16-5-3-4-6-17(16)26(29)34/h3-12,22-24H,2,13H2,1H3,(H,32,35)/t22-,23?,24?/m0/s1
InChIKeyLDQORNRDQRGVLC-BOMBAVFCSA-N
XLogP5.05
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(12S,13R,14S)-N-(1,3-benzodioxol-5-yl)-14-(4-chlorophenyl)-9-hydroxy-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
CID 10324371
N-(1,3-benzodioxol-5-yl)-9-hydroxy-14-(4-methylphenyl)-2,11-dioxo-10,15-dioxatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-triene-13-carboxamide
CID 70840719
(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 58785354
(1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11168623
dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
CID 102073502
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 17488439
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93227253
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510569
ethyl (3aR,4R,5S,7aR)-2-(1,3-benzodioxol-5-ylcarbamoyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154816407

Frequently Asked Questions

What is the IUPAC name of ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?
The IUPAC name of ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate (CID 58715488) is ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate.
What is the SMILES notation for ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?
The canonical SMILES for ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate is CCOC(=O)C1[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(c2ccc(Cl)c(Cl)c2)OC12C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?
The InChIKey is LDQORNRDQRGVLC-BOMBAVFCSA-N. The full InChI is InChI=1S/C29H21Cl2NO8/c1-2-37-28(36)23-22(27(35)32-15-8-10-20-21(12-15)39-13-38-20)24(14-7-9-18(30)19(31)11-14)40-29(23)25(33)16-5-3-4-6-17(16)26(29)34/h3-12,22-24H,2,13H2,1H3,(H,32,35)/t22-,23?,24?/m0/s1.
What are the key properties of ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?
ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate has a molecular weight of 582.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate is sourced from PubChem (CID 58715488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).