1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid

C22H22N2O4 — CID 70311258

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1ncn(C2Cc3ccccc3C2)c1-c1cccc(OCCCO)c1
InChIInChI=1S/C22H22N2O4/c25-9-4-10-28-19-8-3-7-17(13-19)21-20(22(26)27)23-14-24(21)18-11-15-5-1-2-6-16(15)12-18/h1-3,5-8,13-14,18,25H,4,9-12H2,(H,26,27)
InChIKeyAAGNRQZAQGJVRO-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.35
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid

1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid (PubChem CID 70311258) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid
PubChem CID70311258
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1ncn(C2Cc3ccccc3C2)c1-c1cccc(OCCCO)c1
InChIInChI=1S/C22H22N2O4/c25-9-4-10-28-19-8-3-7-17(13-19)21-20(22(26)27)23-14-24(21)18-11-15-5-1-2-6-16(15)12-18/h1-3,5-8,13-14,18,25H,4,9-12H2,(H,26,27)
InChIKeyAAGNRQZAQGJVRO-UHFFFAOYSA-N
XLogP3.35
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-phenylphenoxy)hexan-1-ol
CID 15006942
1-(2,3-dihydro-1H-inden-1-yl)-5-phenylimidazole-4-carboxylic acid
CID 59324919
3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
CID 18951535
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
1-(2-methylidenecyclohexyl)-5-phenylimidazole-4-carboxylic acid
CID 89177505
2-[3-[1-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]imidazol-2-yl]phenoxy]acetamide
CID 95873148
5-(3-propoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 62919017
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
CID 103377987
2-[5-(3-methylphenoxy)pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195707
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid (CID 70311258) is 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid is O=C(O)c1ncn(C2Cc3ccccc3C2)c1-c1cccc(OCCCO)c1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid?
The InChIKey is AAGNRQZAQGJVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-9-4-10-28-19-8-3-7-17(13-19)21-20(22(26)27)23-14-24(21)18-11-15-5-1-2-6-16(15)12-18/h1-3,5-8,13-14,18,25H,4,9-12H2,(H,26,27).
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid?
1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(3-hydroxypropoxy)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70311258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).