6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid

C20H18N2O3 — CID 167843552

IUPAC6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1COc2ccc(-c3cccc(Cn4ccnc4)c3)cc2C1
InChIInChI=1S/C20H18N2O3/c23-20(24)18-10-17-9-16(4-5-19(17)25-12-18)15-3-1-2-14(8-15)11-22-7-6-21-13-22/h1-9,13,18H,10-12H2,(H,23,24)
InChIKeyVMIMNDVXJSTGLM-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.23
Rot. Bonds4

About 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid

6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 167843552) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID167843552
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1COc2ccc(-c3cccc(Cn4ccnc4)c3)cc2C1
InChIInChI=1S/C20H18N2O3/c23-20(24)18-10-17-9-16(4-5-19(17)25-12-18)15-3-1-2-14(8-15)11-22-7-6-21-13-22/h1-9,13,18H,10-12H2,(H,23,24)
InChIKeyVMIMNDVXJSTGLM-UHFFFAOYSA-N
XLogP3.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 167843552) is 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1COc2ccc(-c3cccc(Cn4ccnc4)c3)cc2C1.
What is the InChIKey of 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is VMIMNDVXJSTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-20(24)18-10-17-9-16(4-5-19(17)25-12-18)15-3-1-2-14(8-15)11-22-7-6-21-13-22/h1-9,13,18H,10-12H2,(H,23,24).
What are the key properties of 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(imidazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 167843552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).