3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid

C31H34N2O6 — CID 170280492

IUPAC3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid
SMILESCOC(=O)N1CC(Nc2ccc(-c3cc(C)c(C)c(OC)c3)c(COC3Cc4ccccc4C3)c2)(C(=O)O)C1
InChIInChI=1S/C31H34N2O6/c1-19-11-23(15-28(37-3)20(19)2)27-10-9-25(32-31(29(34)35)17-33(18-31)30(36)38-4)12-24(27)16-39-26-13-21-7-5-6-8-22(21)14-26/h5-12,15,26,32H,13-14,16-18H2,1-4H3,(H,34,35)
InChIKeyNOVLULHZJUAQSW-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.98
Rot. Bonds8

About 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid

3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid (PubChem CID 170280492) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid
PubChem CID170280492
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid
SMILESCOC(=O)N1CC(Nc2ccc(-c3cc(C)c(C)c(OC)c3)c(COC3Cc4ccccc4C3)c2)(C(=O)O)C1
InChIInChI=1S/C31H34N2O6/c1-19-11-23(15-28(37-3)20(19)2)27-10-9-25(32-31(29(34)35)17-33(18-31)30(36)38-4)12-24(27)16-39-26-13-21-7-5-6-8-22(21)14-26/h5-12,15,26,32H,13-14,16-18H2,1-4H3,(H,34,35)
InChIKeyNOVLULHZJUAQSW-UHFFFAOYSA-N
XLogP4.98
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid (CID 170280492) is 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid is COC(=O)N1CC(Nc2ccc(-c3cc(C)c(C)c(OC)c3)c(COC3Cc4ccccc4C3)c2)(C(=O)O)C1.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid?
The InChIKey is NOVLULHZJUAQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-19-11-23(15-28(37-3)20(19)2)27-10-9-25(32-31(29(34)35)17-33(18-31)30(36)38-4)12-24(27)16-39-26-13-21-7-5-6-8-22(21)14-26/h5-12,15,26,32H,13-14,16-18H2,1-4H3,(H,34,35).
What are the key properties of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid?
3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid is sourced from PubChem (CID 170280492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).