4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one

C25H31NO4 — CID 139717520

IUPAC4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one
SMILESCCCCCCOc1c(OCc2ccccc2)c(=O)n(C(C)C)c2cc(O)ccc12
InChIInChI=1S/C25H31NO4/c1-4-5-6-10-15-29-23-21-14-13-20(27)16-22(21)26(18(2)3)25(28)24(23)30-17-19-11-8-7-9-12-19/h7-9,11-14,16,18,27H,4-6,10,15,17H2,1-3H3
InChIKeyWDNRJQRDLLLVKL-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.83
Rot. Bonds10

About 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one

4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one (PubChem CID 139717520) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one
PubChem CID139717520
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one
SMILESCCCCCCOc1c(OCc2ccccc2)c(=O)n(C(C)C)c2cc(O)ccc12
InChIInChI=1S/C25H31NO4/c1-4-5-6-10-15-29-23-21-14-13-20(27)16-22(21)26(18(2)3)25(28)24(23)30-17-19-11-8-7-9-12-19/h7-9,11-14,16,18,27H,4-6,10,15,17H2,1-3H3
InChIKeyWDNRJQRDLLLVKL-UHFFFAOYSA-N
XLogP5.83
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one
CID 139716993
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one
CID 139717653
1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717687
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one
CID 139718538
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one?
The IUPAC name of 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one (CID 139717520) is 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one.
What is the SMILES notation for 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one?
The canonical SMILES for 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one is CCCCCCOc1c(OCc2ccccc2)c(=O)n(C(C)C)c2cc(O)ccc12.
What is the InChIKey of 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one?
The InChIKey is WDNRJQRDLLLVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-5-6-10-15-29-23-21-14-13-20(27)16-22(21)26(18(2)3)25(28)24(23)30-17-19-11-8-7-9-12-19/h7-9,11-14,16,18,27H,4-6,10,15,17H2,1-3H3.
What are the key properties of 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one?
4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one has a molecular weight of 409.53 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 139717520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).