4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid

C31H37FN2O4 — CID 167273761

IUPAC4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid
SMILESCC(C)=C1CCN(c2cc(CC(C(C)=C3CCNCC3)c3ccc(C(=O)O)c(F)c3)ccc2C(=O)O)CC1
InChIInChI=1S/C31H37FN2O4/c1-19(2)22-10-14-34(15-11-22)29-17-21(4-6-26(29)31(37)38)16-27(20(3)23-8-12-33-13-9-23)24-5-7-25(30(35)36)28(32)18-24/h4-7,17-18,27,33H,8-16H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyBIUJZEFVHCBAKH-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.18
Rot. Bonds7

About 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid

4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid (PubChem CID 167273761) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid
PubChem CID167273761
Molecular FormulaC31H37FN2O4
Molecular Weight520.65 g/mol
Exact Mass520.27
IUPAC Name4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid
SMILESCC(C)=C1CCN(c2cc(CC(C(C)=C3CCNCC3)c3ccc(C(=O)O)c(F)c3)ccc2C(=O)O)CC1
InChIInChI=1S/C31H37FN2O4/c1-19(2)22-10-14-34(15-11-22)29-17-21(4-6-26(29)31(37)38)16-27(20(3)23-8-12-33-13-9-23)24-5-7-25(30(35)36)28(32)18-24/h4-7,17-18,27,33H,8-16H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyBIUJZEFVHCBAKH-UHFFFAOYSA-N
XLogP6.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid?
The IUPAC name of 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid (CID 167273761) is 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid is CC(C)=C1CCN(c2cc(CC(C(C)=C3CCNCC3)c3ccc(C(=O)O)c(F)c3)ccc2C(=O)O)CC1.
What is the InChIKey of 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid?
The InChIKey is BIUJZEFVHCBAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-19(2)22-10-14-34(15-11-22)29-17-21(4-6-26(29)31(37)38)16-27(20(3)23-8-12-33-13-9-23)24-5-7-25(30(35)36)28(32)18-24/h4-7,17-18,27,33H,8-16H2,1-3H3,(H,35,36)(H,37,38).
What are the key properties of 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid?
4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid has a molecular weight of 520.65 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxy-3-fluorophenyl)-3-piperidin-4-ylidenebutyl]-2-(4-propan-2-ylidenepiperidin-1-yl)benzoic acid is sourced from PubChem (CID 167273761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).