3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one

C33H35N3O4 — CID 14982983

IUPAC3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc12
InChIInChI=1S/C33H35N3O4/c37-30-23-32(24-10-4-3-5-11-24)40-31-15-14-26(22-27(30)31)39-21-9-2-1-8-18-35-19-16-25(17-20-35)36-29-13-7-6-12-28(29)34-33(36)38/h3-7,10-15,22-23,25H,1-2,8-9,16-21H2,(H,34,38)
InChIKeyVQTYANOITYVNNB-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.38
Rot. Bonds10

About 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 14982983) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID14982983
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc12
InChIInChI=1S/C33H35N3O4/c37-30-23-32(24-10-4-3-5-11-24)40-31-15-14-26(22-27(30)31)39-21-9-2-1-8-18-35-19-16-25(17-20-35)36-29-13-7-6-12-28(29)34-33(36)38/h3-7,10-15,22-23,25H,1-2,8-9,16-21H2,(H,34,38)
InChIKeyVQTYANOITYVNNB-UHFFFAOYSA-N
XLogP6.38
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556
1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19898763
3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968593
3-[1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968543
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-[3-(N-phenylanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12763869
3-[1-(2-phenylsulfanylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968600
3-[1-(4,4-dimethoxybutyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968490
6-(chloromethoxy)-2-phenylchromen-4-one
CID 174619447
6-(aminomethoxy)-2-phenylchromen-4-one
CID 174632980

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 14982983) is 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc12.
What is the InChIKey of 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is VQTYANOITYVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c37-30-23-32(24-10-4-3-5-11-24)40-31-15-14-26(22-27(30)31)39-21-9-2-1-8-18-35-19-16-25(17-20-35)36-29-13-7-6-12-28(29)34-33(36)38/h3-7,10-15,22-23,25H,1-2,8-9,16-21H2,(H,34,38).
What are the key properties of 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 537.66 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 14982983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).