benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate

C22H23NO5 — CID 172794376

IUPACbenzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate
SMILESCCCCOc1c(O)c2cc(C(=O)OCc3ccccc3)ccc2n(C)c1=O
InChIInChI=1S/C22H23NO5/c1-3-4-12-27-20-19(24)17-13-16(10-11-18(17)23(2)21(20)25)22(26)28-14-15-8-6-5-7-9-15/h5-11,13,24H,3-4,12,14H2,1-2H3
InChIKeyPZRPPARVNAVKOZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.78
Rot. Bonds7

About benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate

benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate (PubChem CID 172794376) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate
PubChem CID172794376
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namebenzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate
SMILESCCCCOc1c(O)c2cc(C(=O)OCc3ccccc3)ccc2n(C)c1=O
InChIInChI=1S/C22H23NO5/c1-3-4-12-27-20-19(24)17-13-16(10-11-18(17)23(2)21(20)25)22(26)28-14-15-8-6-5-7-9-15/h5-11,13,24H,3-4,12,14H2,1-2H3
InChIKeyPZRPPARVNAVKOZ-UHFFFAOYSA-N
XLogP3.78
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4-hydroxy-1-methylquinolin-2-one
CID 140995416
4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 140979748
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139717135
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
5-amino-7-benzoyl-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 172729096

Frequently Asked Questions

What is the IUPAC name of benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate?
The IUPAC name of benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate (CID 172794376) is benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate.
What is the SMILES notation for benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate?
The canonical SMILES for benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate is CCCCOc1c(O)c2cc(C(=O)OCc3ccccc3)ccc2n(C)c1=O.
What is the InChIKey of benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate?
The InChIKey is PZRPPARVNAVKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-4-12-27-20-19(24)17-13-16(10-11-18(17)23(2)21(20)25)22(26)28-14-15-8-6-5-7-9-15/h5-11,13,24H,3-4,12,14H2,1-2H3.
What are the key properties of benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate?
benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate is sourced from PubChem (CID 172794376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).