7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid

C25H37F2NO3 — CID 91173912

IUPAC7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1CCCC1CCC(O)C=CCCNc1ccc(F)cc1F
InChIInChI=1S/C25H37F2NO3/c26-21-14-16-24(23(27)18-21)28-17-6-5-11-22(29)15-13-20-10-7-9-19(20)8-3-1-2-4-12-25(30)31/h5,11,14,16,18-20,22,28-29H,1-4,6-10,12-13,15,17H2,(H,30,31)
InChIKeyQRQRCBPBAJKCNL-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.31
Rot. Bonds15

About 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid

7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid (PubChem CID 91173912) has the molecular formula C25H37F2NO3 and a molecular weight of 437.57 g/mol. Its IUPAC name is 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid
PubChem CID91173912
Molecular FormulaC25H37F2NO3
Molecular Weight437.57 g/mol
Exact Mass437.27
IUPAC Name7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1CCCC1CCC(O)C=CCCNc1ccc(F)cc1F
InChIInChI=1S/C25H37F2NO3/c26-21-14-16-24(23(27)18-21)28-17-6-5-11-22(29)15-13-20-10-7-9-19(20)8-3-1-2-4-12-25(30)31/h5,11,14,16,18-20,22,28-29H,1-4,6-10,12-13,15,17H2,(H,30,31)
InChIKeyQRQRCBPBAJKCNL-UHFFFAOYSA-N
XLogP6.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,3R)-2-[5-(4-fluorophenyl)-3-hydroxypent-4-enyl]-3-hydroxycyclopentyl]heptanoic acid
CID 173478566
6-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxyoct-4-enyl)cyclopentyl]hexanoic acid
CID 54051567
7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59734613
5-(2,4-difluoroanilino)pentan-2-one
CID 115236220
4-(4-carbamoyl-2-fluoroanilino)butanoic acid
CID 43656925
7-[(1S,2R)-2-(4-hydroxyoctyl)cyclopentyl]heptanoic acid
CID 22788958
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403
N-cyclopentyl-2-(2,4-difluoroanilino)acetamide
CID 28582841
7-[(1S,2R)-2-[4-(3-chlorophenyl)imino-3-hydroxybutyl]cyclopentyl]-N-hydroxyheptanamide
CID 142015642

Frequently Asked Questions

What is the IUPAC name of 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid (CID 91173912) is 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid is O=C(O)CCCCCCC1CCCC1CCC(O)C=CCCNc1ccc(F)cc1F.
What is the InChIKey of 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid?
The InChIKey is QRQRCBPBAJKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2NO3/c26-21-14-16-24(23(27)18-21)28-17-6-5-11-22(29)15-13-20-10-7-9-19(20)8-3-1-2-4-12-25(30)31/h5,11,14,16,18-20,22,28-29H,1-4,6-10,12-13,15,17H2,(H,30,31).
What are the key properties of 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid?
7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid has a molecular weight of 437.57 g/mol, XLogP of 6.31, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[7-(2,4-difluoroanilino)-3-hydroxyhept-4-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 91173912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).