ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone

C28H29NO4 — CID 168914991

IUPACethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone
SMILESCC.CCc1ccc(C(=O)c2ccc3nc(OC)cc(-c4cccc(O)c4)c3c2)cc1CO
InChIInChI=1S/C26H23NO4.C2H6/c1-3-16-7-8-18(11-20(16)15-28)26(30)19-9-10-24-23(13-19)22(14-25(27-24)31-2)17-5-4-6-21(29)12-17;1-2/h4-14,28-29H,3,15H2,1-2H3;1-2H3
InChIKeyZUJWVHQFAMYARD-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.93
Rot. Bonds6

About ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone

ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone (PubChem CID 168914991) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone.

Molecular Properties

Compound Nameethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone
PubChem CID168914991
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone
SMILESCC.CCc1ccc(C(=O)c2ccc3nc(OC)cc(-c4cccc(O)c4)c3c2)cc1CO
InChIInChI=1S/C26H23NO4.C2H6/c1-3-16-7-8-18(11-20(16)15-28)26(30)19-9-10-24-23(13-19)22(14-25(27-24)31-2)17-5-4-6-21(29)12-17;1-2/h4-14,28-29H,3,15H2,1-2H3;1-2H3
InChIKeyZUJWVHQFAMYARD-UHFFFAOYSA-N
XLogP5.93
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone?
The IUPAC name of ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone (CID 168914991) is ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone.
What is the SMILES notation for ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone?
The canonical SMILES for ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone is CC.CCc1ccc(C(=O)c2ccc3nc(OC)cc(-c4cccc(O)c4)c3c2)cc1CO.
What is the InChIKey of ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone?
The InChIKey is ZUJWVHQFAMYARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4.C2H6/c1-3-16-7-8-18(11-20(16)15-28)26(30)19-9-10-24-23(13-19)22(14-25(27-24)31-2)17-5-4-6-21(29)12-17;1-2/h4-14,28-29H,3,15H2,1-2H3;1-2H3.
What are the key properties of ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone?
ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone has a molecular weight of 443.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-ethyl-3-(hydroxymethyl)phenyl]-[4-(3-hydroxyphenyl)-2-methoxyquinolin-6-yl]methanone is sourced from PubChem (CID 168914991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).