[5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone

C18H16O4S — CID 66585101

IUPAC[5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone
SMILESCOC1=CC(c2ccc(C(=O)c3cccc(O)c3)s2)=CCC1O
InChIInChI=1S/C18H16O4S/c1-22-15-10-11(5-6-14(15)20)16-7-8-17(23-16)18(21)12-3-2-4-13(19)9-12/h2-5,7-10,14,19-20H,6H2,1H3
InChIKeyUBBWCGSDIWFILL-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.36
Rot. Bonds4

About [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone

[5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone (PubChem CID 66585101) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone
PubChem CID66585101
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name[5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone
SMILESCOC1=CC(c2ccc(C(=O)c3cccc(O)c3)s2)=CCC1O
InChIInChI=1S/C18H16O4S/c1-22-15-10-11(5-6-14(15)20)16-7-8-17(23-16)18(21)12-3-2-4-13(19)9-12/h2-5,7-10,14,19-20H,6H2,1H3
InChIKeyUBBWCGSDIWFILL-UHFFFAOYSA-N
XLogP3.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxyphenyl)-[5-(4-methoxyphenyl)thiophen-2-yl]methanone
CID 56928772
N-[[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]methyl]methanesulfonamide
CID 56928978
1-benzothiophen-2-yl-(3-hydroxyphenyl)methanone
CID 118714408
3-fluoro-N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 122194315
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
CID 13158606
3-cyano-N-[4-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 122194302
methyl 2-(3-hydroxyphenyl)-2-oxoacetate
CID 19099743
phenyl-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 135016793
[2-(3-chloro-4-hydroxyphenyl)-2,3-dihydrothiophen-5-yl]-(3-hydroxyphenyl)methanone
CID 66587810
1-(3-hydroxyphenyl)-2,2-dimethoxyethanone
CID 19101529
acetic acid;3-prop-1-en-2-ylphenol
CID 71365863

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone (CID 66585101) is [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone is COC1=CC(c2ccc(C(=O)c3cccc(O)c3)s2)=CCC1O.
What is the InChIKey of [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is UBBWCGSDIWFILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-22-15-10-11(5-6-14(15)20)16-7-8-17(23-16)18(21)12-3-2-4-13(19)9-12/h2-5,7-10,14,19-20H,6H2,1H3.
What are the key properties of [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone?
[5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 328.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)thiophen-2-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 66585101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).