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

C18H16ClNO4 — CID 57431557

IUPAC6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCC3)cc1Cl
InChIInChI=1S/C18H16ClNO4/c1-20-17(21)13-5-4-10(9-15(13)19)12-7-11-3-2-6-24-16(11)14(8-12)18(22)23/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)(H,22,23)
InChIKeyUVDFQSFKMODYDR-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.39
Rot. Bonds3

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

6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid (PubChem CID 57431557) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid
PubChem CID57431557
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCC3)cc1Cl
InChIInChI=1S/C18H16ClNO4/c1-20-17(21)13-5-4-10(9-15(13)19)12-7-11-3-2-6-24-16(11)14(8-12)18(22)23/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)(H,22,23)
InChIKeyUVDFQSFKMODYDR-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.39
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]-3,4-dihydro-2H-chromene-8-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid (CID 57431557) is 6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid is CNC(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCC3)cc1Cl.
What is the InChIKey of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid?
The InChIKey is UVDFQSFKMODYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-20-17(21)13-5-4-10(9-15(13)19)12-7-11-3-2-6-24-16(11)14(8-12)18(22)23/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid?
6-[3-chloro-4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-8-carboxylic acid has a molecular weight of 345.78 g/mol, XLogP of 3.39, 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]-3,4-dihydro-2H-chromene-8-carboxylic acid is sourced from PubChem (CID 57431557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).