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

C28H26O3 — CID 10136268

IUPAC2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
SMILESCCc1cc(CC(=O)O)ccc1C#Cc1ccc(C2(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H26O3/c1-2-24-18-23(19-27(29)30)9-13-25(24)12-8-21-10-14-26(15-11-21)28(16-17-28)31-20-22-6-4-3-5-7-22/h3-7,9-11,13-15,18H,2,16-17,19-20H2,1H3,(H,29,30)
InChIKeyKBLMHYHDMDKYTC-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.48
Rot. Bonds7

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

2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid (PubChem CID 10136268) has the molecular formula C28H26O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
PubChem CID10136268
Molecular FormulaC28H26O3
Molecular Weight410.51 g/mol
Exact Mass410.19
IUPAC Name2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
SMILESCCc1cc(CC(=O)O)ccc1C#Cc1ccc(C2(OCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H26O3/c1-2-24-18-23(19-27(29)30)9-13-25(24)12-8-21-10-14-26(15-11-21)28(16-17-28)31-20-22-6-4-3-5-7-22/h3-7,9-11,13-15,18H,2,16-17,19-20H2,1H3,(H,29,30)
InChIKeyKBLMHYHDMDKYTC-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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Related Compounds

2-[4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid
CID 10201634
2-ethyl-4-[2-[3-ethyl-4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]benzoic acid
CID 70243051
S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
CID 89316664
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
CID 145059476
3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 71562638
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
CID 123820395
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid
CID 129287794
2-[4-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]phenyl]acetic acid
CID 18321999
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid (CID 10136268) is 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid is CCc1cc(CC(=O)O)ccc1C#Cc1ccc(C2(OCc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
The InChIKey is KBLMHYHDMDKYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3/c1-2-24-18-23(19-27(29)30)9-13-25(24)12-8-21-10-14-26(15-11-21)28(16-17-28)31-20-22-6-4-3-5-7-22/h3-7,9-11,13-15,18H,2,16-17,19-20H2,1H3,(H,29,30).
What are the key properties of 2-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid?
2-[3-ethyl-4-[2-[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-[3-ethyl-4-[2-[4-(1-phenylmethoxycyclopropyl)phenyl]ethynyl]phenyl]acetic acid is sourced from PubChem (CID 10136268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).