1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid

C20H18N2O7 — CID 139963956

IUPAC1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OC(=O)N(C)C)cc(-n2cc(C(=O)O)c(=O)c3ccc(O)cc32)c1
InChIInChI=1S/C20H18N2O7/c1-21(2)20(27)29-14-7-11(6-13(9-14)28-3)22-10-16(19(25)26)18(24)15-5-4-12(23)8-17(15)22/h4-10,23H,1-3H3,(H,25,26)
InChIKeyUYMSWEQUPUJVSB-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.46
Rot. Bonds4

About 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid

1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 139963956) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid
PubChem CID139963956
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc(OC(=O)N(C)C)cc(-n2cc(C(=O)O)c(=O)c3ccc(O)cc32)c1
InChIInChI=1S/C20H18N2O7/c1-21(2)20(27)29-14-7-11(6-13(9-14)28-3)22-10-16(19(25)26)18(24)15-5-4-12(23)8-17(15)22/h4-10,23H,1-3H3,(H,25,26)
InChIKeyUYMSWEQUPUJVSB-UHFFFAOYSA-N
XLogP2.46
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 139964231
1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151632750
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
5-(4-methoxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 70481800
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propoxyphenyl)-N-ethyl-7-hydroxy-4-oxoquinoline-3-carboxamide
CID 139964095
1-(3,4-dimethoxyphenyl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139890801
1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 139963681
7-(7-bromoheptylsulfanyl)-N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxoquinoline-3-carboxamide
CID 139963809
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-7-(methoxymethoxy)-4-oxo-N-prop-2-ynylquinoline-3-carboxamide
CID 139963887
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 139963868

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid (CID 139963956) is 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid is COc1cc(OC(=O)N(C)C)cc(-n2cc(C(=O)O)c(=O)c3ccc(O)cc32)c1.
What is the InChIKey of 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UYMSWEQUPUJVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-21(2)20(27)29-14-7-11(6-13(9-14)28-3)22-10-16(19(25)26)18(24)15-5-4-12(23)8-17(15)22/h4-10,23H,1-3H3,(H,25,26).
What are the key properties of 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid?
1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylcarbamoyloxy)-5-methoxyphenyl]-7-hydroxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139963956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).