6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H21NO6 — CID 47062070

IUPAC6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)COc1ccc(NC(=O)C2CC=CCC2C(=O)O)c(C)c1
InChIInChI=1S/C18H21NO6/c1-11-9-12(25-10-16(20)24-2)7-8-15(11)19-17(21)13-5-3-4-6-14(13)18(22)23/h3-4,7-9,13-14H,5-6,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyWUSZHFIMKPPQFU-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.15
Rot. Bonds6

About 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 47062070) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID47062070
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)COc1ccc(NC(=O)C2CC=CCC2C(=O)O)c(C)c1
InChIInChI=1S/C18H21NO6/c1-11-9-12(25-10-16(20)24-2)7-8-15(11)19-17(21)13-5-3-4-6-14(13)18(22)23/h3-4,7-9,13-14H,5-6,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyWUSZHFIMKPPQFU-UHFFFAOYSA-N
XLogP2.15
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-methyl-4-(piperidine-2-carbonylamino)phenoxy]acetate
CID 119299818
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
methyl 2-[3-methyl-4-(morpholine-2-carbonylamino)phenoxy]acetate
CID 119742541
methyl 2-[3-methyl-4-[(1-propanoylpiperidine-2-carbonyl)amino]phenoxy]acetate
CID 55915477
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123
methyl 2-[4-[(1-aminocyclopropanecarbonyl)amino]-3-methylphenoxy]acetate
CID 119742503
methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate
CID 55916613
2-[4-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylphenoxy]acetic acid
CID 119231558
tert-butyl 4-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 55978423
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
CID 119299848

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 47062070) is 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)COc1ccc(NC(=O)C2CC=CCC2C(=O)O)c(C)c1.
What is the InChIKey of 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WUSZHFIMKPPQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11-9-12(25-10-16(20)24-2)7-8-15(11)19-17(21)13-5-3-4-6-14(13)18(22)23/h3-4,7-9,13-14H,5-6,10H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 47062070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).