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

C29H28O3 — CID 70243051

IUPAC2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid
SMILESCCc1cc(C#Cc2ccc(C3(OCc4ccccc4)CC3)c(CC)c2)ccc1C(=O)O
InChIInChI=1S/C29H28O3/c1-3-24-18-21(12-14-26(24)28(30)31)10-11-22-13-15-27(25(4-2)19-22)29(16-17-29)32-20-23-8-6-5-7-9-23/h5-9,12-15,18-19H,3-4,16-17,20H2,1-2H3,(H,30,31)
InChIKeyUUHYDEFLIRHVDT-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.12
Rot. Bonds7

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

2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid (PubChem CID 70243051) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid
PubChem CID70243051
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Name2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid
SMILESCCc1cc(C#Cc2ccc(C3(OCc4ccccc4)CC3)c(CC)c2)ccc1C(=O)O
InChIInChI=1S/C29H28O3/c1-3-24-18-21(12-14-26(24)28(30)31)10-11-22-13-15-27(25(4-2)19-22)29(16-17-29)32-20-23-8-6-5-7-9-23/h5-9,12-15,18-19H,3-4,16-17,20H2,1-2H3,(H,30,31)
InChIKeyUUHYDEFLIRHVDT-UHFFFAOYSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.12
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-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid (CID 70243051) is 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid is CCc1cc(C#Cc2ccc(C3(OCc4ccccc4)CC3)c(CC)c2)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid?
The InChIKey is UUHYDEFLIRHVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O3/c1-3-24-18-21(12-14-26(24)28(30)31)10-11-22-13-15-27(25(4-2)19-22)29(16-17-29)32-20-23-8-6-5-7-9-23/h5-9,12-15,18-19H,3-4,16-17,20H2,1-2H3,(H,30,31).
What are the key properties of 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid?
2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 70243051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).