2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid

C27H29N3O3 — CID 11154980

IUPAC2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid
SMILESCC(C(c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C27H29N3O3/c1-19(29(2)3)27(30-13-12-28-18-30)24-9-8-23-16-25(11-10-22(23)15-24)33-17-21-6-4-20(5-7-21)14-26(31)32/h4-13,15-16,18-19,27H,14,17H2,1-3H3,(H,31,32)
InChIKeyZCFKCDRXDKIAQV-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.78
Rot. Bonds9

About 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid

2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid (PubChem CID 11154980) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid
PubChem CID11154980
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid
SMILESCC(C(c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C27H29N3O3/c1-19(29(2)3)27(30-13-12-28-18-30)24-9-8-23-16-25(11-10-22(23)15-24)33-17-21-6-4-20(5-7-21)14-26(31)32/h4-13,15-16,18-19,27H,14,17H2,1-3H3,(H,31,32)
InChIKeyZCFKCDRXDKIAQV-UHFFFAOYSA-N
XLogP4.78
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid (CID 11154980) is 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid is CC(C(c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C.
What is the InChIKey of 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid?
The InChIKey is ZCFKCDRXDKIAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19(29(2)3)27(30-13-12-28-18-30)24-9-8-23-16-25(11-10-22(23)15-24)33-17-21-6-4-20(5-7-21)14-26(31)32/h4-13,15-16,18-19,27H,14,17H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid?
2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 443.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 11154980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).