N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide

C31H36FNO4 — CID 134280994

IUPACN-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide
SMILESCOc1cc(C)ccc1COC1CCC(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)CC1
InChIInChI=1S/C31H36FNO4/c1-21-7-8-25(31(17-21)35-3)20-36-27-11-13-28(14-12-27)37-29-10-9-23(15-16-33-22(2)34)30(19-29)24-5-4-6-26(32)18-24/h4-10,17-19,27-28H,11-16,20H2,1-3H3,(H,33,34)
InChIKeySWQGZMQRTJDGKT-UHFFFAOYSA-N
MW505.63 g/mol
LogP6.40
Rot. Bonds10

About N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide

N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide (PubChem CID 134280994) has the molecular formula C31H36FNO4 and a molecular weight of 505.63 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide
PubChem CID134280994
Molecular FormulaC31H36FNO4
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC NameN-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide
SMILESCOc1cc(C)ccc1COC1CCC(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)CC1
InChIInChI=1S/C31H36FNO4/c1-21-7-8-25(31(17-21)35-3)20-36-27-11-13-28(14-12-27)37-29-10-9-23(15-16-33-22(2)34)30(19-29)24-5-4-6-26(32)18-24/h4-10,17-19,27-28H,11-16,20H2,1-3H3,(H,33,34)
InChIKeySWQGZMQRTJDGKT-UHFFFAOYSA-N
XLogP6.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide (CID 134280994) is N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide is COc1cc(C)ccc1COC1CCC(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)CC1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide?
The InChIKey is SWQGZMQRTJDGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO4/c1-21-7-8-25(31(17-21)35-3)20-36-27-11-13-28(14-12-27)37-29-10-9-23(15-16-33-22(2)34)30(19-29)24-5-4-6-26(32)18-24/h4-10,17-19,27-28H,11-16,20H2,1-3H3,(H,33,34).
What are the key properties of N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide?
N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide has a molecular weight of 505.63 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 134280994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).