(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C22H21NO4 — CID 1203748

IUPAC(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H21NO4/c1-12-9-17(18(22(25)26)10-13(12)2)21(24)23-14-7-8-16-15-5-3-4-6-19(15)27-20(16)11-14/h3-8,11,17-18H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyMBSZQOGOVMXQJX-ROUUACIJSA-N
MW363.41 g/mol
LogP4.97
Rot. Bonds3

About (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 1203748) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID1203748
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)[C@@H](C(=O)O)C1
InChIInChI=1S/C22H21NO4/c1-12-9-17(18(22(25)26)10-13(12)2)21(24)23-14-7-8-16-15-5-3-4-6-19(15)27-20(16)11-14/h3-8,11,17-18H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyMBSZQOGOVMXQJX-ROUUACIJSA-N
XLogP4.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-(dibenzofuran-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 806478
N-dibenzofuran-3-ylcyclohexanecarboxamide
CID 2833464
3-(dibenzofuran-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3127941
(2R)-N-dibenzofuran-3-yloxolane-2-carboxamide
CID 7269123
N-dibenzofuran-3-yl-2,2-dimethylpropanamide
CID 15495610
1-dibenzofuran-3-yl-3-[3-(dibenzofuran-3-ylcarbamoylamino)phenyl]urea
CID 4639027
trans-(1R,3S)-N-dibenzofuran-3-yl-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 7319376
N-dibenzofuran-3-yl-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 4916063
(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 896988
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
N-dibenzofuran-3-yl-3,4-dimethylbenzamide
CID 3259661
N-dibenzofuran-3-yl-4-phenylbenzamide
CID 3125062

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 1203748) is (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is MBSZQOGOVMXQJX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H21NO4/c1-12-9-17(18(22(25)26)10-13(12)2)21(24)23-14-7-8-16-15-5-3-4-6-19(15)27-20(16)11-14/h3-8,11,17-18H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1203748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).