4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid

C34H32N2O5 — CID 57140831

IUPAC4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid
SMILESCOc1ccc2cc(CC(=O)COC(c3cc(-n4ccnc4)ccc3C)c3c(C)cc(C(=O)O)cc3C)ccc2c1
InChIInChI=1S/C34H32N2O5/c1-21-5-9-28(36-12-11-35-20-36)18-31(21)33(32-22(2)13-27(34(38)39)14-23(32)3)41-19-29(37)16-24-6-7-26-17-30(40-4)10-8-25(26)15-24/h5-15,17-18,20,33H,16,19H2,1-4H3,(H,38,39)
InChIKeyOVRLLMLKDWJFPC-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.58
Rot. Bonds10

About 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid

4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid (PubChem CID 57140831) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid
PubChem CID57140831
Molecular FormulaC34H32N2O5
Molecular Weight548.64 g/mol
Exact Mass548.23
IUPAC Name4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid
SMILESCOc1ccc2cc(CC(=O)COC(c3cc(-n4ccnc4)ccc3C)c3c(C)cc(C(=O)O)cc3C)ccc2c1
InChIInChI=1S/C34H32N2O5/c1-21-5-9-28(36-12-11-35-20-36)18-31(21)33(32-22(2)13-27(34(38)39)14-23(32)3)41-19-29(37)16-24-6-7-26-17-30(40-4)10-8-25(26)15-24/h5-15,17-18,20,33H,16,19H2,1-4H3,(H,38,39)
InChIKeyOVRLLMLKDWJFPC-UHFFFAOYSA-N
XLogP6.58
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid (CID 57140831) is 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid is COc1ccc2cc(CC(=O)COC(c3cc(-n4ccnc4)ccc3C)c3c(C)cc(C(=O)O)cc3C)ccc2c1.
What is the InChIKey of 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid?
The InChIKey is OVRLLMLKDWJFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-21-5-9-28(36-12-11-35-20-36)18-31(21)33(32-22(2)13-27(34(38)39)14-23(32)3)41-19-29(37)16-24-6-7-26-17-30(40-4)10-8-25(26)15-24/h5-15,17-18,20,33H,16,19H2,1-4H3,(H,38,39).
What are the key properties of 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid?
4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid has a molecular weight of 548.64 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-imidazol-1-yl-2-methylphenyl)-[3-(6-methoxynaphthalen-2-yl)-2-oxopropoxy]methyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 57140831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).