2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

C30H26O3S — CID 10457266

IUPAC2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H26O3S/c1-22-7-5-6-10-28(22)29(25-13-11-24(12-14-25)23-8-3-2-4-9-23)19-20-34-27-17-15-26(16-18-27)33-21-30(31)32/h2-19H,20-21H2,1H3,(H,31,32)/b29-19-
InChIKeyBCZCEJJCDITRPA-CEUNXORHSA-N
MW466.60 g/mol
LogP7.35
Rot. Bonds9

About 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10457266) has the molecular formula C30H26O3S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10457266
Molecular FormulaC30H26O3S
Molecular Weight466.60 g/mol
Exact Mass466.16
IUPAC Name2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H26O3S/c1-22-7-5-6-10-28(22)29(25-13-11-24(12-14-25)23-8-3-2-4-9-23)19-20-34-27-17-15-26(16-18-27)33-21-30(31)32/h2-19H,20-21H2,1H3,(H,31,32)/b29-19-
InChIKeyBCZCEJJCDITRPA-CEUNXORHSA-N
XLogP7.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 10254135
2-[4-[(E)-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10324534
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575449
2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577754
2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66760011
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-[(Z)-3-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10388736
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
2-[4-[(Z)-5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11692128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10457266) is 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is Cc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is BCZCEJJCDITRPA-CEUNXORHSA-N. The full InChI is InChI=1S/C30H26O3S/c1-22-7-5-6-10-28(22)29(25-13-11-24(12-14-25)23-8-3-2-4-9-23)19-20-34-27-17-15-26(16-18-27)33-21-30(31)32/h2-19H,20-21H2,1H3,(H,31,32)/b29-19-.
What are the key properties of 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 466.60 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10457266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).