6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol

C24H29NO5S — CID 123318903

IUPAC6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol
SMILESC=C(CS(=O)(=O)C1CC1)C1CCOCC1COc1ccc(-c2ccc(O)cn2)cc1C
InChIInChI=1S/C24H29NO5S/c1-16-11-18(23-7-4-20(26)12-25-23)3-8-24(16)30-14-19-13-29-10-9-22(19)17(2)15-31(27,28)21-5-6-21/h3-4,7-8,11-12,19,21-22,26H,2,5-6,9-10,13-15H2,1H3
InChIKeyMVROYEQRELMUDV-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.93
Rot. Bonds8

About 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol

6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol (PubChem CID 123318903) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol.

Molecular Properties

Compound Name6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol
PubChem CID123318903
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol
SMILESC=C(CS(=O)(=O)C1CC1)C1CCOCC1COc1ccc(-c2ccc(O)cn2)cc1C
InChIInChI=1S/C24H29NO5S/c1-16-11-18(23-7-4-20(26)12-25-23)3-8-24(16)30-14-19-13-29-10-9-22(19)17(2)15-31(27,28)21-5-6-21/h3-4,7-8,11-12,19,21-22,26H,2,5-6,9-10,13-15H2,1H3
InChIKeyMVROYEQRELMUDV-UHFFFAOYSA-N
XLogP3.93
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol?
The IUPAC name of 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol (CID 123318903) is 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol.
What is the SMILES notation for 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol?
The canonical SMILES for 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol is C=C(CS(=O)(=O)C1CC1)C1CCOCC1COc1ccc(-c2ccc(O)cn2)cc1C.
What is the InChIKey of 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol?
The InChIKey is MVROYEQRELMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-16-11-18(23-7-4-20(26)12-25-23)3-8-24(16)30-14-19-13-29-10-9-22(19)17(2)15-31(27,28)21-5-6-21/h3-4,7-8,11-12,19,21-22,26H,2,5-6,9-10,13-15H2,1H3.
What are the key properties of 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol?
6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol has a molecular weight of 443.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(3-cyclopropylsulfonylprop-1-en-2-yl)oxan-3-yl]methoxy]-3-methylphenyl]pyridin-3-ol is sourced from PubChem (CID 123318903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).