1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid

C30H31NO6 — CID 169291995

IUPAC1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CC3)cc2COC2Cc3ccccc3C2)cc(OC)c1C(C)=O
InChIInChI=1S/C30H31NO6/c1-18(32)28-26(35-2)15-21(16-27(28)36-3)25-9-8-23(31-30(10-11-30)29(33)34)12-22(25)17-37-24-13-19-6-4-5-7-20(19)14-24/h4-9,12,15-16,24,31H,10-11,13-14,17H2,1-3H3,(H,33,34)
InChIKeySVCUQDPGKGBXKB-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.29
Rot. Bonds10

About 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid

1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid (PubChem CID 169291995) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid
PubChem CID169291995
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CC3)cc2COC2Cc3ccccc3C2)cc(OC)c1C(C)=O
InChIInChI=1S/C30H31NO6/c1-18(32)28-26(35-2)15-21(16-27(28)36-3)25-9-8-23(31-30(10-11-30)29(33)34)12-22(25)17-37-24-13-19-6-4-5-7-20(19)14-24/h4-9,12,15-16,24,31H,10-11,13-14,17H2,1-3H3,(H,33,34)
InChIKeySVCUQDPGKGBXKB-UHFFFAOYSA-N
XLogP5.29
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid (CID 169291995) is 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CC3)cc2COC2Cc3ccccc3C2)cc(OC)c1C(C)=O.
What is the InChIKey of 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid?
The InChIKey is SVCUQDPGKGBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-18(32)28-26(35-2)15-21(16-27(28)36-3)25-9-8-23(31-30(10-11-30)29(33)34)12-22(25)17-37-24-13-19-6-4-5-7-20(19)14-24/h4-9,12,15-16,24,31H,10-11,13-14,17H2,1-3H3,(H,33,34).
What are the key properties of 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid?
1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 169291995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).