3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H18ClNO6 — CID 17379153

IUPAC3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(OC)cc1Cl
InChIInChI=1S/C16H18ClNO6/c1-22-11-6-8(12(23-2)5-7(11)17)18-15(19)13-9-3-4-10(24-9)14(13)16(20)21/h5-6,9-10,13-14H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFIJMPRXDDDDTNH-UHFFFAOYSA-N
MW355.77 g/mol
LogP2.17
Rot. Bonds5

About 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 17379153) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID17379153
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Name3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(OC)cc1Cl
InChIInChI=1S/C16H18ClNO6/c1-22-11-6-8(12(23-2)5-7(11)17)18-15(19)13-9-3-4-10(24-9)14(13)16(20)21/h5-6,9-10,13-14H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFIJMPRXDDDDTNH-UHFFFAOYSA-N
XLogP2.17
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3R,4S)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98211385
(1S,2R,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922221
(1R,2R,3R,4S)-3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557566
N-(4-chloro-2,5-dimethoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152391
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
(1R,2S,3R,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604304
N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
CID 110864457
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
(1R,2R,3R,4S)-3-[(2-methoxy-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18557949
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 17379153) is 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COc1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(OC)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FIJMPRXDDDDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO6/c1-22-11-6-8(12(23-2)5-7(11)17)18-15(19)13-9-3-4-10(24-9)14(13)16(20)21/h5-6,9-10,13-14H,3-4H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 355.77 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 17379153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).