4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate

C45H43Cl4NO5S — CID 162207695

IUPAC4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
SMILESCCOC(=O)CC1CCc2c(Cl)cccc21.O=C(O)/C=C/c1ccccc1Cl.O=C1CCc2c(Cl)cccc21.S=C1CC(CC2CCc3c(Cl)cccc32)=CN1
InChIInChI=1S/C14H14ClNS.C13H15ClO2.C9H7ClO2.C9H7ClO/c15-13-3-1-2-11-10(4-5-12(11)13)6-9-7-14(17)16-8-9;1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,8,10H,4-7H2,(H,16,17);3-5,9H,2,6-8H2,1H3;1-6H,(H,11,12);1-3H,4-5H2/b;;6-5+;
InChIKeyZSKOOVLSDYNKCT-NNDYSKATSA-N
MW851.72 g/mol
LogP12.19
Rot. Bonds7

About 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate

4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate (PubChem CID 162207695) has the molecular formula C45H43Cl4NO5S and a molecular weight of 851.72 g/mol. Its IUPAC name is 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate.

Molecular Properties

Compound Name4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
PubChem CID162207695
Molecular FormulaC45H43Cl4NO5S
Molecular Weight851.72 g/mol
Exact Mass849.16
IUPAC Name4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
SMILESCCOC(=O)CC1CCc2c(Cl)cccc21.O=C(O)/C=C/c1ccccc1Cl.O=C1CCc2c(Cl)cccc21.S=C1CC(CC2CCc3c(Cl)cccc32)=CN1
InChIInChI=1S/C14H14ClNS.C13H15ClO2.C9H7ClO2.C9H7ClO/c15-13-3-1-2-11-10(4-5-12(11)13)6-9-7-14(17)16-8-9;1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,8,10H,4-7H2,(H,16,17);3-5,9H,2,6-8H2,1H3;1-6H,(H,11,12);1-3H,4-5H2/b;;6-5+;
InChIKeyZSKOOVLSDYNKCT-NNDYSKATSA-N
XLogP12.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.72
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
The IUPAC name of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate (CID 162207695) is 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate.
What is the SMILES notation for 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
The canonical SMILES for 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate is CCOC(=O)CC1CCc2c(Cl)cccc21.O=C(O)/C=C/c1ccccc1Cl.O=C1CCc2c(Cl)cccc21.S=C1CC(CC2CCc3c(Cl)cccc32)=CN1.
What is the InChIKey of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
The InChIKey is ZSKOOVLSDYNKCT-NNDYSKATSA-N. The full InChI is InChI=1S/C14H14ClNS.C13H15ClO2.C9H7ClO2.C9H7ClO/c15-13-3-1-2-11-10(4-5-12(11)13)6-9-7-14(17)16-8-9;1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,8,10H,4-7H2,(H,16,17);3-5,9H,2,6-8H2,1H3;1-6H,(H,11,12);1-3H,4-5H2/b;;6-5+;.
What are the key properties of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate has a molecular weight of 851.72 g/mol, XLogP of 12.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate is sourced from PubChem (CID 162207695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).