6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C26H24ClNO5 — CID 44599755

IUPAC6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESC[C@H](CNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1)c1ccccc1
InChIInChI=1S/C26H24ClNO5/c1-16(17-5-3-2-4-6-17)15-28-25(29)18-7-9-19(10-8-18)33-24-14-23-21(13-22(24)27)20(26(30)31)11-12-32-23/h2-10,13-14,16,20H,11-12,15H2,1H3,(H,28,29)(H,30,31)/t16-,20?/m1/s1
InChIKeySEUHPZYWZVUKPB-QRIPLOBPSA-N
MW465.93 g/mol
LogP5.62
Rot. Bonds7

About 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599755) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599755
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESC[C@H](CNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1)c1ccccc1
InChIInChI=1S/C26H24ClNO5/c1-16(17-5-3-2-4-6-17)15-28-25(29)18-7-9-19(10-8-18)33-24-14-23-21(13-22(24)27)20(26(30)31)11-12-32-23/h2-10,13-14,16,20H,11-12,15H2,1H3,(H,28,29)(H,30,31)/t16-,20?/m1/s1
InChIKeySEUHPZYWZVUKPB-QRIPLOBPSA-N
XLogP5.62
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 ≤ 55.62
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-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599755) is 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is C[C@H](CNC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1)c1ccccc1.
What is the InChIKey of 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is SEUHPZYWZVUKPB-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-16(17-5-3-2-4-6-17)15-28-25(29)18-7-9-19(10-8-18)33-24-14-23-21(13-22(24)27)20(26(30)31)11-12-32-23/h2-10,13-14,16,20H,11-12,15H2,1H3,(H,28,29)(H,30,31)/t16-,20?/m1/s1.
What are the key properties of 6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 465.93 g/mol, XLogP of 5.62, 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-[[(2S)-2-phenylpropyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).