4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol

C27H24O2S — CID 142092817

IUPAC4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol
SMILESC=C(O)CCc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C27H24O2S/c1-20(28)15-16-22-11-5-6-12-24(22)23-17-27(30-19-23)25-13-7-8-14-26(25)29-18-21-9-3-2-4-10-21/h2-14,17,19,28H,1,15-16,18H2
InChIKeyHHDQORWXJIOESN-UHFFFAOYSA-N
MW412.55 g/mol
LogP7.67
Rot. Bonds8

About 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol

4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol (PubChem CID 142092817) has the molecular formula C27H24O2S and a molecular weight of 412.55 g/mol. Its IUPAC name is 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol.

Molecular Properties

Compound Name4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol
PubChem CID142092817
Molecular FormulaC27H24O2S
Molecular Weight412.55 g/mol
Exact Mass412.15
IUPAC Name4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol
SMILESC=C(O)CCc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C27H24O2S/c1-20(28)15-16-22-11-5-6-12-24(22)23-17-27(30-19-23)25-13-7-8-14-26(25)29-18-21-9-3-2-4-10-21/h2-14,17,19,28H,1,15-16,18H2
InChIKeyHHDQORWXJIOESN-UHFFFAOYSA-N
XLogP7.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
CID 21362877
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
(3-phenyl-4-phenylmethoxyphenyl)methanol
CID 164896135
4-(2-methoxyphenyl)-2-phenylthiophene
CID 102031786
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
1-iodo-4-[(2-phenylphenoxy)methyl]benzene
CID 65489526
2,3-diisocyano-1,4-bis(2-phenylmethoxyphenyl)benzene
CID 101487258
2-[2-chloro-4-(2-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516188
2-[4-methyl-2-(2-phenylmethoxyphenyl)phenyl]ethanamine
CID 164888238
4-(2-phenylmethoxyphenyl)triazine
CID 129278501
2-chloro-5-(2-phenylmethoxyphenyl)phenol
CID 53221551
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol?
The IUPAC name of 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol (CID 142092817) is 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol.
What is the SMILES notation for 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol?
The canonical SMILES for 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol is C=C(O)CCc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1.
What is the InChIKey of 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol?
The InChIKey is HHDQORWXJIOESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O2S/c1-20(28)15-16-22-11-5-6-12-24(22)23-17-27(30-19-23)25-13-7-8-14-26(25)29-18-21-9-3-2-4-10-21/h2-14,17,19,28H,1,15-16,18H2.
What are the key properties of 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol?
4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol has a molecular weight of 412.55 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-phenylmethoxyphenyl)thiophen-3-yl]phenyl]but-1-en-2-ol is sourced from PubChem (CID 142092817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).