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

C28H25ClFNO5 — CID 67080179

IUPAC6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1CCC(c2cccc(F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H25ClFNO5/c29-24-14-23-22(28(33)34)10-11-35-25(23)15-26(24)36-21-8-5-16(6-9-21)27(32)31-20-7-4-18(13-20)17-2-1-3-19(30)12-17/h1-3,5-6,8-9,12,14-15,18,20,22H,4,7,10-11,13H2,(H,31,32)(H,33,34)
InChIKeyDZMCMRFCOFWICY-UHFFFAOYSA-N
MW509.96 g/mol
LogP6.29
Rot. Bonds6

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

6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67080179) has the molecular formula C28H25ClFNO5 and a molecular weight of 509.96 g/mol. Its IUPAC name is 6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67080179
Molecular FormulaC28H25ClFNO5
Molecular Weight509.96 g/mol
Exact Mass509.14
IUPAC Name6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1CCC(c2cccc(F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C28H25ClFNO5/c29-24-14-23-22(28(33)34)10-11-35-25(23)15-26(24)36-21-8-5-16(6-9-21)27(32)31-20-7-4-18(13-20)17-2-1-3-19(30)12-17/h1-3,5-6,8-9,12,14-15,18,20,22H,4,7,10-11,13H2,(H,31,32)(H,33,34)
InChIKeyDZMCMRFCOFWICY-UHFFFAOYSA-N
XLogP6.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 56.29
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-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67080179) is 6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NC1CCC(c2cccc(F)c2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is DZMCMRFCOFWICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO5/c29-24-14-23-22(28(33)34)10-11-35-25(23)15-26(24)36-21-8-5-16(6-9-21)27(32)31-20-7-4-18(13-20)17-2-1-3-19(30)12-17/h1-3,5-6,8-9,12,14-15,18,20,22H,4,7,10-11,13H2,(H,31,32)(H,33,34).
What are the key properties of 6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[[3-(3-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 509.96 g/mol, XLogP of 6.29, 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-fluorophenyl)cyclopentyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67080179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).