1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one

C30H42N2O6S — CID 144944424

IUPAC1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)N2CCN(SC)CC2)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C30H42N2O6S/c1-21-25(12-10-23(28(21)34)24(33)20-30(2,3)4)37-17-7-8-18-38-27-19-22(9-11-26(27)36-5)29(35)31-13-15-32(39-6)16-14-31/h9-12,19,34H,7-8,13-18,20H2,1-6H3
InChIKeyDELPRYDWPCJVLZ-UHFFFAOYSA-N
MW558.74 g/mol
LogP5.60
Rot. Bonds12

About 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one

1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one (PubChem CID 144944424) has the molecular formula C30H42N2O6S and a molecular weight of 558.74 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
PubChem CID144944424
Molecular FormulaC30H42N2O6S
Molecular Weight558.74 g/mol
Exact Mass558.28
IUPAC Name1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)N2CCN(SC)CC2)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C30H42N2O6S/c1-21-25(12-10-23(28(21)34)24(33)20-30(2,3)4)37-17-7-8-18-38-27-19-22(9-11-26(27)36-5)29(35)31-13-15-32(39-6)16-14-31/h9-12,19,34H,7-8,13-18,20H2,1-6H3
InChIKeyDELPRYDWPCJVLZ-UHFFFAOYSA-N
XLogP5.60
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
CID 118447076
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 126511484
3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
CID 118437072
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one (CID 144944424) is 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one is COc1ccc(C(=O)N2CCN(SC)CC2)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C.
What is the InChIKey of 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
The InChIKey is DELPRYDWPCJVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6S/c1-21-25(12-10-23(28(21)34)24(33)20-30(2,3)4)37-17-7-8-18-38-27-19-22(9-11-26(27)36-5)29(35)31-13-15-32(39-6)16-14-31/h9-12,19,34H,7-8,13-18,20H2,1-6H3.
What are the key properties of 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one?
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one has a molecular weight of 558.74 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 144944424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).