(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid

C26H20O3S — CID 21362877

IUPAC(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIInChI=1S/C26H20O3S/c27-26(28)15-14-20-10-4-5-12-23(20)25-16-21(18-30-25)22-11-6-7-13-24(22)29-17-19-8-2-1-3-9-19/h1-16,18H,17H2,(H,27,28)/b15-14+
InChIKeyZQMYSWMBIAYUIL-CCEZHUSRSA-N
MW412.51 g/mol
LogP6.76
Rot. Bonds7

About (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid

(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 21362877) has the molecular formula C26H20O3S and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
PubChem CID21362877
Molecular FormulaC26H20O3S
Molecular Weight412.51 g/mol
Exact Mass412.11
IUPAC Name(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIInChI=1S/C26H20O3S/c27-26(28)15-14-20-10-4-5-12-23(20)25-16-21(18-30-25)22-11-6-7-13-24(22)29-17-19-8-2-1-3-9-19/h1-16,18H,17H2,(H,27,28)/b15-14+
InChIKeyZQMYSWMBIAYUIL-CCEZHUSRSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol
CID 142092817
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
CID 67441120
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68631589
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
3-[2-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]prop-2-enoic acid
CID 175151116
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
CID 67389605
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid (CID 21362877) is (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1.
What is the InChIKey of (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is ZQMYSWMBIAYUIL-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H20O3S/c27-26(28)15-14-20-10-4-5-12-23(20)25-16-21(18-30-25)22-11-6-7-13-24(22)29-17-19-8-2-1-3-9-19/h1-16,18H,17H2,(H,27,28)/b15-14+.
What are the key properties of (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 412.51 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 21362877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).