6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C26H18ClF2N3O5 — CID 67288943

IUPAC6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Nc1ccn(-c2ccc(F)c(F)c2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H18ClF2N3O5/c27-19-12-18-17(26(34)35)8-10-36-22(18)13-23(19)37-16-4-1-14(2-5-16)25(33)30-24-7-9-32(31-24)15-3-6-20(28)21(29)11-15/h1-7,9,11-13,17H,8,10H2,(H,34,35)(H,30,31,33)
InChIKeyQMZNCJJCBUYPHV-UHFFFAOYSA-N
MW525.90 g/mol
LogP5.80
Rot. Bonds6

About 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67288943) has the molecular formula C26H18ClF2N3O5 and a molecular weight of 525.90 g/mol. Its IUPAC name is 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67288943
Molecular FormulaC26H18ClF2N3O5
Molecular Weight525.90 g/mol
Exact Mass525.09
IUPAC Name6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Nc1ccn(-c2ccc(F)c(F)c2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H18ClF2N3O5/c27-19-12-18-17(26(34)35)8-10-36-22(18)13-23(19)37-16-4-1-14(2-5-16)25(33)30-24-7-9-32(31-24)15-3-6-20(28)21(29)11-15/h1-7,9,11-13,17H,8,10H2,(H,34,35)(H,30,31,33)
InChIKeyQMZNCJJCBUYPHV-UHFFFAOYSA-N
XLogP5.80
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
6-chloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287361
6-chloro-7-[4-[(6-chloroquinoxalin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701752
6-chloro-7-[4-[(6-methoxyquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287733
6-chloro-7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339543
6-chloro-7-[4-[[5-(2-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288346
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701500
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide
CID 89050649
6-chloro-7-[4-[(4-chlorophenyl)-(2-fluoroethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87261003
6-chloro-7-[4-[4-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244336
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67288943) is 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(Nc1ccn(-c2ccc(F)c(F)c2)n1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is QMZNCJJCBUYPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N3O5/c27-19-12-18-17(26(34)35)8-10-36-22(18)13-23(19)37-16-4-1-14(2-5-16)25(33)30-24-7-9-32(31-24)15-3-6-20(28)21(29)11-15/h1-7,9,11-13,17H,8,10H2,(H,34,35)(H,30,31,33).
What are the key properties of 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 525.90 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67288943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).