2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid

C20H20O3 — CID 130317393

IUPAC2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CC1c1cccc(C2(CO)CC2)c1
InChIInChI=1S/C20H20O3/c21-13-19(9-10-19)16-8-4-5-14(11-16)17-12-20(17,18(22)23)15-6-2-1-3-7-15/h1-8,11,17,21H,9-10,12-13H2,(H,22,23)
InChIKeyPVEQHLIPJZMODP-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid

2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid (PubChem CID 130317393) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid
PubChem CID130317393
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CC1c1cccc(C2(CO)CC2)c1
InChIInChI=1S/C20H20O3/c21-13-19(9-10-19)16-8-4-5-14(11-16)17-12-20(17,18(22)23)15-6-2-1-3-7-15/h1-8,11,17,21H,9-10,12-13H2,(H,22,23)
InChIKeyPVEQHLIPJZMODP-UHFFFAOYSA-N
XLogP3.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid (CID 130317393) is 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid is O=C(O)C1(c2ccccc2)CC1c1cccc(C2(CO)CC2)c1.
What is the InChIKey of 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PVEQHLIPJZMODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c21-13-19(9-10-19)16-8-4-5-14(11-16)17-12-20(17,18(22)23)15-6-2-1-3-7-15/h1-8,11,17,21H,9-10,12-13H2,(H,22,23).
What are the key properties of 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid?
2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 130317393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).