methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate

C26H35ClO5S — CID 147584318

IUPACmethyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate
SMILESCCCC1=C(OCCCSc2ccc(CC(=O)OC)cc2Cl)C(C)CC(C(=O)C(C)C)=C1O
InChIInChI=1S/C26H35ClO5S/c1-6-8-19-25(30)20(24(29)16(2)3)13-17(4)26(19)32-11-7-12-33-22-10-9-18(14-21(22)27)15-23(28)31-5/h9-10,14,16-17,30H,6-8,11-13,15H2,1-5H3
InChIKeyFXAXOCSIHCHZFX-UHFFFAOYSA-N
MW495.08 g/mol
LogP6.69
Rot. Bonds12

About methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate

methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate (PubChem CID 147584318) has the molecular formula C26H35ClO5S and a molecular weight of 495.08 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate
PubChem CID147584318
Molecular FormulaC26H35ClO5S
Molecular Weight495.08 g/mol
Exact Mass494.19
IUPAC Namemethyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate
SMILESCCCC1=C(OCCCSc2ccc(CC(=O)OC)cc2Cl)C(C)CC(C(=O)C(C)C)=C1O
InChIInChI=1S/C26H35ClO5S/c1-6-8-19-25(30)20(24(29)16(2)3)13-17(4)26(19)32-11-7-12-33-22-10-9-18(14-21(22)27)15-23(28)31-5/h9-10,14,16-17,30H,6-8,11-13,15H2,1-5H3
InChIKeyFXAXOCSIHCHZFX-UHFFFAOYSA-N
XLogP6.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.08
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate with MolForge

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Related Compounds

2-(3-Chloro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21959010
(E)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid
CID 59850021
(2R)-2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
CID 59850022
(E)-3-cyclohexyl-2-(3-chloro-4-((methylene)-methylsulfonyl)-phenyl)-acrylic acid
CID 67483509
2-(3-Chloro-4-ethenylsulfonylphenyl)-3-cyclohexylprop-2-enoic acid
CID 67483510
3-Chloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoic acid
CID 69265582
2-(3-Chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
CID 69321759
[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate
CID 70492099
[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate
CID 70493537
2-(3-Chloro-4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)prop-2-enoic acid
CID 72578300
methyl 4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 141549961
methyl 6-[2-butanoyloxy-5-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 141830157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate (CID 147584318) is methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate is CCCC1=C(OCCCSc2ccc(CC(=O)OC)cc2Cl)C(C)CC(C(=O)C(C)C)=C1O.
What is the InChIKey of methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate?
The InChIKey is FXAXOCSIHCHZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClO5S/c1-6-8-19-25(30)20(24(29)16(2)3)13-17(4)26(19)32-11-7-12-33-22-10-9-18(14-21(22)27)15-23(28)31-5/h9-10,14,16-17,30H,6-8,11-13,15H2,1-5H3.
What are the key properties of methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate?
methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate has a molecular weight of 495.08 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[3-[3-hydroxy-6-methyl-4-(2-methylpropanoyl)-2-propylcyclohexa-1,3-dien-1-yl]oxypropylsulfanyl]phenyl]acetate is sourced from PubChem (CID 147584318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).