2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H20ClF6NO5 — CID 154486107

IUPAC2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(OC2CC(C(=O)O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C27H20ClF6NO5/c28-17-5-8-22-19(12-17)20(25(37)38)13-23(40-22)39-18-6-2-15(3-7-18)24(36)35-10-9-14-1-4-16(26(29,30)31)11-21(14)27(32,33)34/h1-8,11-12,20,23H,9-10,13H2,(H,35,36)(H,37,38)
InChIKeyLLRUAJZPMJIRBR-UHFFFAOYSA-N
MW587.90 g/mol
LogP6.71
Rot. Bonds7

About 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid

2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 154486107) has the molecular formula C27H20ClF6NO5 and a molecular weight of 587.90 g/mol. Its IUPAC name is 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID154486107
Molecular FormulaC27H20ClF6NO5
Molecular Weight587.90 g/mol
Exact Mass587.09
IUPAC Name2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(OC2CC(C(=O)O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C27H20ClF6NO5/c28-17-5-8-22-19(12-17)20(25(37)38)13-23(40-22)39-18-6-2-15(3-7-18)24(36)35-10-9-14-1-4-16(26(29,30)31)11-21(14)27(32,33)34/h1-8,11-12,20,23H,9-10,13H2,(H,35,36)(H,37,38)
InChIKeyLLRUAJZPMJIRBR-UHFFFAOYSA-N
XLogP6.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.90
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154335021
6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154378183
2-[4-[2-(4-chloro-3-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154222158
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 110601493
[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate
CID 90339827
6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
CID 89121448
CID 89121448
4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
CID 118705876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 154486107) is 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(OC2CC(C(=O)O)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is LLRUAJZPMJIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF6NO5/c28-17-5-8-22-19(12-17)20(25(37)38)13-23(40-22)39-18-6-2-15(3-7-18)24(36)35-10-9-14-1-4-16(26(29,30)31)11-21(14)27(32,33)34/h1-8,11-12,20,23H,9-10,13H2,(H,35,36)(H,37,38).
What are the key properties of 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid?
2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 587.90 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 154486107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).