4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid

C31H31NO3S — CID 143611970

IUPAC4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc2cc(/C(C)=C(/c3cc(C(=O)O)sc3C)C3CCCCC3)ccc2n1
InChIInChI=1S/C31H31NO3S/c1-19(30(21-9-5-4-6-10-21)25-18-29(31(33)34)36-20(25)2)22-13-15-26-23(17-22)14-16-27(32-26)24-11-7-8-12-28(24)35-3/h7-8,11-18,21H,4-6,9-10H2,1-3H3,(H,33,34)/b30-19+
InChIKeyCHNAMELVDZXAJN-NDZAJKAJSA-N
MW497.66 g/mol
LogP8.49
Rot. Bonds6

About 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid

4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 143611970) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid
PubChem CID143611970
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Name4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc2cc(/C(C)=C(/c3cc(C(=O)O)sc3C)C3CCCCC3)ccc2n1
InChIInChI=1S/C31H31NO3S/c1-19(30(21-9-5-4-6-10-21)25-18-29(31(33)34)36-20(25)2)22-13-15-26-23(17-22)14-16-27(32-26)24-11-7-8-12-28(24)35-3/h7-8,11-18,21H,4-6,9-10H2,1-3H3,(H,33,34)/b30-19+
InChIKeyCHNAMELVDZXAJN-NDZAJKAJSA-N
XLogP8.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid (CID 143611970) is 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid is COc1ccccc1-c1ccc2cc(/C(C)=C(/c3cc(C(=O)O)sc3C)C3CCCCC3)ccc2n1.
What is the InChIKey of 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is CHNAMELVDZXAJN-NDZAJKAJSA-N. The full InChI is InChI=1S/C31H31NO3S/c1-19(30(21-9-5-4-6-10-21)25-18-29(31(33)34)36-20(25)2)22-13-15-26-23(17-22)14-16-27(32-26)24-11-7-8-12-28(24)35-3/h7-8,11-18,21H,4-6,9-10H2,1-3H3,(H,33,34)/b30-19+.
What are the key properties of 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid?
4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 497.66 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyclohexyl-2-[2-(2-methoxyphenyl)quinolin-6-yl]prop-1-enyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 143611970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).