ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate

C29H31F2NO3 — CID 23157616

IUPACethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1c(F)cc(NC2CCc3c(-c4c(C)cc(OC)cc4C)cccc32)cc1F
InChIInChI=1S/C29H31F2NO3/c1-5-35-28(33)12-10-24-25(30)15-19(16-26(24)31)32-27-11-9-21-22(27)7-6-8-23(21)29-17(2)13-20(34-4)14-18(29)3/h6-8,13-16,27,32H,5,9-12H2,1-4H3
InChIKeyRNTWFTRVUFCLDO-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.85
Rot. Bonds8

About ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate

ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate (PubChem CID 23157616) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate
PubChem CID23157616
Molecular FormulaC29H31F2NO3
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Nameethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1c(F)cc(NC2CCc3c(-c4c(C)cc(OC)cc4C)cccc32)cc1F
InChIInChI=1S/C29H31F2NO3/c1-5-35-28(33)12-10-24-25(30)15-19(16-26(24)31)32-27-11-9-21-22(27)7-6-8-23(21)29-17(2)13-20(34-4)14-18(29)3/h6-8,13-16,27,32H,5,9-12H2,1-4H3
InChIKeyRNTWFTRVUFCLDO-UHFFFAOYSA-N
XLogP6.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate (CID 23157616) is ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate is CCOC(=O)CCc1c(F)cc(NC2CCc3c(-c4c(C)cc(OC)cc4C)cccc32)cc1F.
What is the InChIKey of ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate?
The InChIKey is RNTWFTRVUFCLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO3/c1-5-35-28(33)12-10-24-25(30)15-19(16-26(24)31)32-27-11-9-21-22(27)7-6-8-23(21)29-17(2)13-20(34-4)14-18(29)3/h6-8,13-16,27,32H,5,9-12H2,1-4H3.
What are the key properties of ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate?
ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate has a molecular weight of 479.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-difluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoate is sourced from PubChem (CID 23157616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).