2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

C27H22O3S — CID 11743212

IUPAC2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C27H22O3S/c28-27(29)24-15-23(24)21-11-5-4-10-20(21)19-14-26(31-17-19)22-12-6-7-13-25(22)30-16-18-8-2-1-3-9-18/h1-14,17,23-24H,15-16H2,(H,28,29)
InChIKeyDCYHRPUPJCRAGG-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.85
Rot. Bonds7

About 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11743212) has the molecular formula C27H22O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID11743212
Molecular FormulaC27H22O3S
Molecular Weight426.54 g/mol
Exact Mass426.13
IUPAC Name2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C27H22O3S/c28-27(29)24-15-23(24)21-11-5-4-10-20(21)19-14-26(31-17-19)22-12-6-7-13-25(22)30-16-18-8-2-1-3-9-18/h1-14,17,23-24H,15-16H2,(H,28,29)
InChIKeyDCYHRPUPJCRAGG-UHFFFAOYSA-N
XLogP6.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 11743212) is 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1.
What is the InChIKey of 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DCYHRPUPJCRAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3S/c28-27(29)24-15-23(24)21-11-5-4-10-20(21)19-14-26(31-17-19)22-12-6-7-13-25(22)30-16-18-8-2-1-3-9-18/h1-14,17,23-24H,15-16H2,(H,28,29).
What are the key properties of 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11743212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).