6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C26H24ClNO5 — CID 44599109

IUPAC6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c1
InChIInChI=1S/C26H24ClNO5/c1-16-3-2-4-17(13-16)9-11-28-25(29)18-5-7-19(8-6-18)33-24-15-23-21(14-22(24)27)20(26(30)31)10-12-32-23/h2-8,13-15,20H,9-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyPVWDBVBDUKQMSJ-UHFFFAOYSA-N
MW465.93 g/mol
LogP5.36
Rot. Bonds7

About 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599109) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599109
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c1
InChIInChI=1S/C26H24ClNO5/c1-16-3-2-4-17(13-16)9-11-28-25(29)18-5-7-19(8-6-18)33-24-15-23-21(14-22(24)27)20(26(30)31)10-12-32-23/h2-8,13-15,20H,9-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyPVWDBVBDUKQMSJ-UHFFFAOYSA-N
XLogP5.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599109) is 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1cccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c1.
What is the InChIKey of 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is PVWDBVBDUKQMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-16-3-2-4-17(13-16)9-11-28-25(29)18-5-7-19(8-6-18)33-24-15-23-21(14-22(24)27)20(26(30)31)10-12-32-23/h2-8,13-15,20H,9-12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 465.93 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).