6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid

C20H18ClNO4 — CID 57431558

IUPAC6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OC(C)(C)C=C3)cc1Cl
InChIInChI=1S/C20H18ClNO4/c1-20(2)7-6-12-8-13(9-15(19(24)25)17(12)26-20)11-4-5-14(16(21)10-11)18(23)22-3/h4-10H,1-3H3,(H,22,23)(H,24,25)
InChIKeyMODOQPSMDBOFET-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.25
Rot. Bonds3

About 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid

6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid (PubChem CID 57431558) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid
PubChem CID57431558
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OC(C)(C)C=C3)cc1Cl
InChIInChI=1S/C20H18ClNO4/c1-20(2)7-6-12-8-13(9-15(19(24)25)17(12)26-20)11-4-5-14(16(21)10-11)18(23)22-3/h4-10H,1-3H3,(H,22,23)(H,24,25)
InChIKeyMODOQPSMDBOFET-UHFFFAOYSA-N
XLogP4.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid (CID 57431558) is 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid is CNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OC(C)(C)C=C3)cc1Cl.
What is the InChIKey of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid?
The InChIKey is MODOQPSMDBOFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-20(2)7-6-12-8-13(9-15(19(24)25)17(12)26-20)11-4-5-14(16(21)10-11)18(23)22-3/h4-10H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid?
6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-2,2-dimethylchromene-8-carboxylic acid is sourced from PubChem (CID 57431558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).