dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate

C31H34ClNO4 — CID 90112830

IUPACdipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate
SMILESCC(C)OC(=O)C(Cc1ccc(Nc2cc(-c3cccc(Cl)c3)cc3c2CCC3)cc1)C(=O)OC(C)C
InChIInChI=1S/C31H34ClNO4/c1-19(2)36-30(34)28(31(35)37-20(3)4)15-21-11-13-26(14-12-21)33-29-18-24(16-23-8-6-10-27(23)29)22-7-5-9-25(32)17-22/h5,7,9,11-14,16-20,28,33H,6,8,10,15H2,1-4H3
InChIKeyABBCLMSBGVTSNI-UHFFFAOYSA-N
MW520.07 g/mol
LogP7.30
Rot. Bonds9

About dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate

dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate (PubChem CID 90112830) has the molecular formula C31H34ClNO4 and a molecular weight of 520.07 g/mol. Its IUPAC name is dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate
PubChem CID90112830
Molecular FormulaC31H34ClNO4
Molecular Weight520.07 g/mol
Exact Mass519.22
IUPAC Namedipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate
SMILESCC(C)OC(=O)C(Cc1ccc(Nc2cc(-c3cccc(Cl)c3)cc3c2CCC3)cc1)C(=O)OC(C)C
InChIInChI=1S/C31H34ClNO4/c1-19(2)36-30(34)28(31(35)37-20(3)4)15-21-11-13-26(14-12-21)33-29-18-24(16-23-8-6-10-27(23)29)22-7-5-9-25(32)17-22/h5,7,9,11-14,16-20,28,33H,6,8,10,15H2,1-4H3
InChIKeyABBCLMSBGVTSNI-UHFFFAOYSA-N
XLogP7.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate (CID 90112830) is dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate is CC(C)OC(=O)C(Cc1ccc(Nc2cc(-c3cccc(Cl)c3)cc3c2CCC3)cc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate?
The InChIKey is ABBCLMSBGVTSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO4/c1-19(2)36-30(34)28(31(35)37-20(3)4)15-21-11-13-26(14-12-21)33-29-18-24(16-23-8-6-10-27(23)29)22-7-5-9-25(32)17-22/h5,7,9,11-14,16-20,28,33H,6,8,10,15H2,1-4H3.
What are the key properties of dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate?
dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate has a molecular weight of 520.07 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[[4-[[6-(3-chlorophenyl)-2,3-dihydro-1H-inden-4-yl]amino]phenyl]methyl]propanedioate is sourced from PubChem (CID 90112830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).