2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide

C37H32ClNO5S — CID 174431383

IUPAC2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide
SMILESClc1ccc(Oc2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)cc2)cc1.O=C(CC1C=CC=CS1(=O)=O)NO
InChIInChI=1S/C30H23ClO.C7H9NO4S/c31-24-10-14-26(15-11-24)32-25-12-5-20(6-13-25)22-8-16-28-23(19-22)9-18-29-27-4-2-1-3-21(27)7-17-30(28)29;9-7(8-10)5-6-3-1-2-4-13(6,11)12/h1-6,9-15,18-19H,7-8,16-17H2;1-4,6,10H,5H2,(H,8,9)
InChIKeySHULKAJWQCYQHO-UHFFFAOYSA-N
MW638.19 g/mol
LogP8.13
Rot. Bonds5

About 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide

2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide (PubChem CID 174431383) has the molecular formula C37H32ClNO5S and a molecular weight of 638.19 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide
PubChem CID174431383
Molecular FormulaC37H32ClNO5S
Molecular Weight638.19 g/mol
Exact Mass637.17
IUPAC Name2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide
SMILESClc1ccc(Oc2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)cc2)cc1.O=C(CC1C=CC=CS1(=O)=O)NO
InChIInChI=1S/C30H23ClO.C7H9NO4S/c31-24-10-14-26(15-11-24)32-25-12-5-20(6-13-25)22-8-16-28-23(19-22)9-18-29-27-4-2-1-3-21(27)7-17-30(28)29;9-7(8-10)5-6-3-1-2-4-13(6,11)12/h1-6,9-15,18-19H,7-8,16-17H2;1-4,6,10H,5H2,(H,8,9)
InChIKeySHULKAJWQCYQHO-UHFFFAOYSA-N
XLogP8.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.19
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene
CID 174431385
2-[4-(4-fluorophenyl)phenyl]-3,4,5,6-tetrahydrochrysene;2-(2H-thiopyran-2-yl)acetic acid
CID 174451351
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
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
phthalic acid;3,4,5,6-tetrahydrochrysene
CID 174338796
N-hydroxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]propanamide
CID 174431463
3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
N-hydroxy-2-(methanesulfonamido)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431557
1,4,5,6-tetrahydrochrysen-1-ol
CID 174835162
N'-[2-(4-chlorophenyl)acetyl]-4-phenoxybenzohydrazide
CID 31727117
tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
CID 175237255
N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431423

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide?
The IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide (CID 174431383) is 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide?
The canonical SMILES for 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide is Clc1ccc(Oc2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)cc2)cc1.O=C(CC1C=CC=CS1(=O)=O)NO.
What is the InChIKey of 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide?
The InChIKey is SHULKAJWQCYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClO.C7H9NO4S/c31-24-10-14-26(15-11-24)32-25-12-5-20(6-13-25)22-8-16-28-23(19-22)9-18-29-27-4-2-1-3-21(27)7-17-30(28)29;9-7(8-10)5-6-3-1-2-4-13(6,11)12/h1-6,9-15,18-19H,7-8,16-17H2;1-4,6,10H,5H2,(H,8,9).
What are the key properties of 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide?
2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide has a molecular weight of 638.19 g/mol, XLogP of 8.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)phenyl]-3,4,5,6-tetrahydrochrysene;2-(1,1-dioxo-2H-thiopyran-2-yl)-N-hydroxyacetamide is sourced from PubChem (CID 174431383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).