2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid

C37H31FO2S — CID 174451351

IUPAC2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid
SMILESFc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)cc2)cc1.O=C(O)CC1C=CC=CS1
InChIInChI=1S/C30H23F.C7H8O2S/c31-26-14-9-21(10-15-26)20-5-7-22(8-6-20)24-12-16-28-25(19-24)13-18-29-27-4-2-1-3-23(27)11-17-30(28)29;8-7(9)5-6-3-1-2-4-10-6/h1-10,13-15,18-19H,11-12,16-17H2;1-4,6H,5H2,(H,8,9)
InChIKeyJXOOGCJVKLODGC-UHFFFAOYSA-N
MW558.72 g/mol
LogP9.39
Rot. Bonds4

About 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid

2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid (PubChem CID 174451351) has the molecular formula C37H31FO2S and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid
PubChem CID174451351
Molecular FormulaC37H31FO2S
Molecular Weight558.72 g/mol
Exact Mass558.20
IUPAC Name2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid
SMILESFc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)cc2)cc1.O=C(O)CC1C=CC=CS1
InChIInChI=1S/C30H23F.C7H8O2S/c31-26-14-9-21(10-15-26)20-5-7-22(8-6-20)24-12-16-28-25(19-24)13-18-29-27-4-2-1-3-23(27)11-17-30(28)29;8-7(9)5-6-3-1-2-4-10-6/h1-10,13-15,18-19H,11-12,16-17H2;1-4,6H,5H2,(H,8,9)
InChIKeyJXOOGCJVKLODGC-UHFFFAOYSA-N
XLogP9.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide
CID 174431383
2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene
CID 174431385
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;2-(4-fluorophenoxy)-N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431478
2-amino-N-hydroxy-2-phenyl-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;hydrochloride
CID 174445505
N-hydroxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]propanamide
CID 174431463
N-benzyl-N-(oxan-2-yloxy)-4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]benzamide;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
CID 174431542
phthalic acid;3,4,5,6-tetrahydrochrysene
CID 174338796
3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;methyl N-(oxan-2-yloxy)-N-[[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
CID 174431369
1-[3-(4-fluorophenyl)prop-2-enylsulfonyl]-3,4,5,6-tetrahydrochrysene
CID 174586165
N-hydroxy-2-(methanesulfonamido)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid (CID 174451351) is 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid is Fc1ccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)cc2)cc1.O=C(O)CC1C=CC=CS1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid?
The InChIKey is JXOOGCJVKLODGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F.C7H8O2S/c31-26-14-9-21(10-15-26)20-5-7-22(8-6-20)24-12-16-28-25(19-24)13-18-29-27-4-2-1-3-23(27)11-17-30(28)29;8-7(9)5-6-3-1-2-4-10-6/h1-10,13-15,18-19H,11-12,16-17H2;1-4,6H,5H2,(H,8,9).
What are the key properties of 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid?
2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid has a molecular weight of 558.72 g/mol, XLogP of 9.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid is sourced from PubChem (CID 174451351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).