4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane

C16H21NO5 — CID 172587807

IUPAC4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane
SMILESC.CC.COc1c(Nc2ccccc2)cc(C(=O)O)oc1=O
InChIInChI=1S/C13H11NO5.C2H6.CH4/c1-18-11-9(14-8-5-3-2-4-6-8)7-10(12(15)16)19-13(11)17;1-2;/h2-7,14H,1H3,(H,15,16);1-2H3;1H4
InChIKeyNSCWVQITWWCMAZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.75
Rot. Bonds4

About 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane

4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane (PubChem CID 172587807) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane.

Molecular Properties

Compound Name4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane
PubChem CID172587807
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane
SMILESC.CC.COc1c(Nc2ccccc2)cc(C(=O)O)oc1=O
InChIInChI=1S/C13H11NO5.C2H6.CH4/c1-18-11-9(14-8-5-3-2-4-6-8)7-10(12(15)16)19-13(11)17;1-2;/h2-7,14H,1H3,(H,15,16);1-2H3;1H4
InChIKeyNSCWVQITWWCMAZ-UHFFFAOYSA-N
XLogP3.75
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
6-acetyl-3-methoxy-4-(prop-1-en-2-ylamino)pyran-2-one
CID 172587829
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
2-anilino-4-methoxy-N-methylbenzamide
CID 66646224
methyl N-[2,4-dianilino-5-(methoxycarbonylamino)phenyl]carbamate
CID 23026427
N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
CID 172587752
methyl 5-acetyl-2-anilino-4-phenoxybenzoate
CID 11089732
3-anilino-4-anilinooxycarbonylbenzoic acid
CID 174601802
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
2-anilino-5-fluoroterephthalic acid
CID 16748393

Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane?
The IUPAC name of 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane (CID 172587807) is 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane.
What is the SMILES notation for 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane?
The canonical SMILES for 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane is C.CC.COc1c(Nc2ccccc2)cc(C(=O)O)oc1=O.
What is the InChIKey of 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane?
The InChIKey is NSCWVQITWWCMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5.C2H6.CH4/c1-18-11-9(14-8-5-3-2-4-6-8)7-10(12(15)16)19-13(11)17;1-2;/h2-7,14H,1H3,(H,15,16);1-2H3;1H4.
What are the key properties of 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane?
4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane has a molecular weight of 307.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-methoxy-6-oxopyran-2-carboxylic acid;ethane;methane is sourced from PubChem (CID 172587807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).