5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid

C26H21ClF2O3 — CID 21112835

IUPAC5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)cc1C(=O)O
InChIInChI=1S/C26H21ClF2O3/c1-15-5-6-16(11-22(15)26(30)31)20-3-2-4-21(20)23-12-18(27)8-10-25(23)32-14-17-7-9-19(28)13-24(17)29/h5-13H,2-4,14H2,1H3,(H,30,31)
InChIKeyLCYPEVPEZCIBEU-UHFFFAOYSA-N
MW454.90 g/mol
LogP7.30
Rot. Bonds6

About 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid

5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid (PubChem CID 21112835) has the molecular formula C26H21ClF2O3 and a molecular weight of 454.90 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid
PubChem CID21112835
Molecular FormulaC26H21ClF2O3
Molecular Weight454.90 g/mol
Exact Mass454.11
IUPAC Name5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)cc1C(=O)O
InChIInChI=1S/C26H21ClF2O3/c1-15-5-6-16(11-22(15)26(30)31)20-3-2-4-21(20)23-12-18(27)8-10-25(23)32-14-17-7-9-19(28)13-24(17)29/h5-13H,2-4,14H2,1H3,(H,30,31)
InChIKeyLCYPEVPEZCIBEU-UHFFFAOYSA-N
XLogP7.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 9844175
CID 9844175
CID 9866503
CID 9866503
CID 10000919
CID 10000919
CID 10173065
CID 10173065
CID 10216528
CID 10216528
CID 11154379
CID 11154379
CID 11223916
CID 11223916
CID 23677039
CID 23677039
CID 44581620
CID 44581620
CID 44581655
CID 44581655
CID 51003555
CID 51003555
CID 53323101
CID 53323101

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid (CID 21112835) is 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid is Cc1ccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)cc1C(=O)O.
What is the InChIKey of 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
The InChIKey is LCYPEVPEZCIBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2O3/c1-15-5-6-16(11-22(15)26(30)31)20-3-2-4-21(20)23-12-18(27)8-10-25(23)32-14-17-7-9-19(28)13-24(17)29/h5-13H,2-4,14H2,1H3,(H,30,31).
What are the key properties of 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid has a molecular weight of 454.90 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 21112835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).