1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one

C27H27NO4 — CID 139717687

IUPAC1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCn1c(=O)c(OCc2ccccc2)c(OCc2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C27H27NO4/c1-2-3-16-28-24-17-22(29)14-15-23(24)25(31-18-20-10-6-4-7-11-20)26(27(28)30)32-19-21-12-8-5-9-13-21/h4-15,17,29H,2-3,16,18-19H2,1H3
InChIKeyVXCBCBSWMDHOOX-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.67
Rot. Bonds9

About 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one

1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one (PubChem CID 139717687) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one.

Molecular Properties

Compound Name1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one
PubChem CID139717687
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCn1c(=O)c(OCc2ccccc2)c(OCc2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C27H27NO4/c1-2-3-16-28-24-17-22(29)14-15-23(24)25(31-18-20-10-6-4-7-11-20)26(27(28)30)32-19-21-12-8-5-9-13-21/h4-15,17,29H,2-3,16,18-19H2,1H3
InChIKeyVXCBCBSWMDHOOX-UHFFFAOYSA-N
XLogP5.67
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one
CID 139717520
1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
CID 139718204
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one?
The IUPAC name of 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one (CID 139717687) is 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one.
What is the SMILES notation for 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one?
The canonical SMILES for 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one is CCCCn1c(=O)c(OCc2ccccc2)c(OCc2ccccc2)c2ccc(O)cc21.
What is the InChIKey of 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one?
The InChIKey is VXCBCBSWMDHOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-2-3-16-28-24-17-22(29)14-15-23(24)25(31-18-20-10-6-4-7-11-20)26(27(28)30)32-19-21-12-8-5-9-13-21/h4-15,17,29H,2-3,16,18-19H2,1H3.
What are the key properties of 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one?
1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one has a molecular weight of 429.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one is sourced from PubChem (CID 139717687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).