1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

C32H22F4O4 — CID 87891610

IUPAC1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(OC(=O)C4(c5ccc(-c6ccc(F)c(F)c6)c(F)c5)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C32H22F4O4/c33-25-10-3-19(15-28(25)36)24-9-5-21(17-27(24)35)32(13-14-32)30(39)40-22-6-1-18(2-7-22)23-8-4-20(16-26(23)34)31(11-12-31)29(37)38/h1-10,15-17H,11-14H2,(H,37,38)
InChIKeyJOUPYDXYVSJWLC-UHFFFAOYSA-N
MW546.52 g/mol
LogP7.33
Rot. Bonds7

About 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 87891610) has the molecular formula C32H22F4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID87891610
Molecular FormulaC32H22F4O4
Molecular Weight546.52 g/mol
Exact Mass546.15
IUPAC Name1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(OC(=O)C4(c5ccc(-c6ccc(F)c(F)c6)c(F)c5)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C32H22F4O4/c33-25-10-3-19(15-28(25)36)24-9-5-21(17-27(24)35)32(13-14-32)30(39)40-22-6-1-18(2-7-22)23-8-4-20(16-26(23)34)31(11-12-31)29(37)38/h1-10,15-17H,11-14H2,(H,37,38)
InChIKeyJOUPYDXYVSJWLC-UHFFFAOYSA-N
XLogP7.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 87891610) is 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccc(OC(=O)C4(c5ccc(-c6ccc(F)c(F)c6)c(F)c5)CC4)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JOUPYDXYVSJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4O4/c33-25-10-3-19(15-28(25)36)24-9-5-21(17-27(24)35)32(13-14-32)30(39)40-22-6-1-18(2-7-22)23-8-4-20(16-26(23)34)31(11-12-31)29(37)38/h1-10,15-17H,11-14H2,(H,37,38).
What are the key properties of 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 546.52 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87891610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).