6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C29H25ClF3NO5 — CID 67080228

IUPAC6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1CCC(c2cccc(C(F)(F)F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C29H25ClF3NO5/c30-24-14-23-22(28(36)37)10-11-38-25(23)15-26(24)39-21-8-5-16(6-9-21)27(35)34-20-7-4-18(13-20)17-2-1-3-19(12-17)29(31,32)33/h1-3,5-6,8-9,12,14-15,18,20,22H,4,7,10-11,13H2,(H,34,35)(H,36,37)
InChIKeyJZWDPCGSKNVJDN-UHFFFAOYSA-N
MW559.97 g/mol
LogP7.17
Rot. Bonds6

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

6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67080228) has the molecular formula C29H25ClF3NO5 and a molecular weight of 559.97 g/mol. Its IUPAC name is 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67080228
Molecular FormulaC29H25ClF3NO5
Molecular Weight559.97 g/mol
Exact Mass559.14
IUPAC Name6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1CCC(c2cccc(C(F)(F)F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C29H25ClF3NO5/c30-24-14-23-22(28(36)37)10-11-38-25(23)15-26(24)39-21-8-5-16(6-9-21)27(35)34-20-7-4-18(13-20)17-2-1-3-19(12-17)29(31,32)33/h1-3,5-6,8-9,12,14-15,18,20,22H,4,7,10-11,13H2,(H,34,35)(H,36,37)
InChIKeyJZWDPCGSKNVJDN-UHFFFAOYSA-N
XLogP7.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 57.17
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-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67080228) is 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NC1CCC(c2cccc(C(F)(F)F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is JZWDPCGSKNVJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO5/c30-24-14-23-22(28(36)37)10-11-38-25(23)15-26(24)39-21-8-5-16(6-9-21)27(35)34-20-7-4-18(13-20)17-2-1-3-19(12-17)29(31,32)33/h1-3,5-6,8-9,12,14-15,18,20,22H,4,7,10-11,13H2,(H,34,35)(H,36,37).
What are the key properties of 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 559.97 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[[3-[3-(trifluoromethyl)phenyl]cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67080228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).