5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

C22H29NO4S — CID 72752776

IUPAC5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCOc1ccc(C2(C#N)CC3CC(C(=O)O)CC3C2)cc1OCCCCSC
InChIInChI=1S/C22H29NO4S/c1-26-19-6-5-18(11-20(19)27-7-3-4-8-28-2)22(14-23)12-16-9-15(21(24)25)10-17(16)13-22/h5-6,11,15-17H,3-4,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyMHJLGRAWPQYTHF-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.50
Rot. Bonds9

About 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (PubChem CID 72752776) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
PubChem CID72752776
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCOc1ccc(C2(C#N)CC3CC(C(=O)O)CC3C2)cc1OCCCCSC
InChIInChI=1S/C22H29NO4S/c1-26-19-6-5-18(11-20(19)27-7-3-4-8-28-2)22(14-23)12-16-9-15(21(24)25)10-17(16)13-22/h5-6,11,15-17H,3-4,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyMHJLGRAWPQYTHF-UHFFFAOYSA-N
XLogP4.50
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile
CID 11739873
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate
CID 11260419
4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 142985403
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 70208932
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105

Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (CID 72752776) is 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is COc1ccc(C2(C#N)CC3CC(C(=O)O)CC3C2)cc1OCCCCSC.
What is the InChIKey of 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The InChIKey is MHJLGRAWPQYTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-26-19-6-5-18(11-20(19)27-7-3-4-8-28-2)22(14-23)12-16-9-15(21(24)25)10-17(16)13-22/h5-6,11,15-17H,3-4,7-10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid has a molecular weight of 403.54 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 72752776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).