3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C29H31N3O4 — CID 170315884

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCOc1ccc(COCc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3c2CCC3)cc1
InChIInChI=1S/C29H31N3O4/c1-18-24(11-12-27-29(18)30-31-32(27)2)26(15-28(33)34)21-13-20-5-4-6-25(20)22(14-21)17-36-16-19-7-9-23(35-3)10-8-19/h7-14,26H,4-6,15-17H2,1-3H3,(H,33,34)
InChIKeyIABHRKIHYPATFP-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.10
Rot. Bonds9

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 170315884) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID170315884
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCOc1ccc(COCc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3c2CCC3)cc1
InChIInChI=1S/C29H31N3O4/c1-18-24(11-12-27-29(18)30-31-32(27)2)26(15-28(33)34)21-13-20-5-4-6-25(20)22(14-21)17-36-16-19-7-9-23(35-3)10-8-19/h7-14,26H,4-6,15-17H2,1-3H3,(H,33,34)
InChIKeyIABHRKIHYPATFP-UHFFFAOYSA-N
XLogP5.10
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 170315884) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is COc1ccc(COCc2cc(C(CC(=O)O)c3ccc4c(nnn4C)c3C)cc3c2CCC3)cc1.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is IABHRKIHYPATFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-18-24(11-12-27-29(18)30-31-32(27)2)26(15-28(33)34)21-13-20-5-4-6-25(20)22(14-21)17-36-16-19-7-9-23(35-3)10-8-19/h7-14,26H,4-6,15-17H2,1-3H3,(H,33,34).
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 170315884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).