2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid

C28H26O3 — CID 10201634

IUPAC2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
SMILESCCc1cc(C#Cc2ccc(CC(=O)O)cc2)ccc1C1(OCc2ccccc2)CC1
InChIInChI=1S/C28H26O3/c1-2-25-18-22(11-8-21-9-12-23(13-10-21)19-27(29)30)14-15-26(25)28(16-17-28)31-20-24-6-4-3-5-7-24/h3-7,9-10,12-15,18H,2,16-17,19-20H2,1H3,(H,29,30)
InChIKeyPGAUVHNCULESQT-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.48
Rot. Bonds7

About 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid

2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid (PubChem CID 10201634) has the molecular formula C28H26O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
PubChem CID10201634
Molecular FormulaC28H26O3
Molecular Weight410.51 g/mol
Exact Mass410.19
IUPAC Name2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
SMILESCCc1cc(C#Cc2ccc(CC(=O)O)cc2)ccc1C1(OCc2ccccc2)CC1
InChIInChI=1S/C28H26O3/c1-2-25-18-22(11-8-21-9-12-23(13-10-21)19-27(29)30)14-15-26(25)28(16-17-28)31-20-24-6-4-3-5-7-24/h3-7,9-10,12-15,18H,2,16-17,19-20H2,1H3,(H,29,30)
InChIKeyPGAUVHNCULESQT-UHFFFAOYSA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid (CID 10201634) is 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid is CCc1cc(C#Cc2ccc(CC(=O)O)cc2)ccc1C1(OCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
The InChIKey is PGAUVHNCULESQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3/c1-2-25-18-22(11-8-21-9-12-23(13-10-21)19-27(29)30)14-15-26(25)28(16-17-28)31-20-24-6-4-3-5-7-24/h3-7,9-10,12-15,18H,2,16-17,19-20H2,1H3,(H,29,30).
What are the key properties of 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid has a molecular weight of 410.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid is sourced from PubChem (CID 10201634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).